CAS 139446-71-2 | L-Methioninamide, L-lysyl-L-prolyl-L-asparaginyl-L-prolyl-L-α-glutamyl-L-arginyl-L-phenylalanyl-L-tyrosylglycyl-L-leucyl- | CAS Number 139446-71-2

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139446-71-2 | L-Methioninamide, L-lysyl-L-prolyl-L-asparaginyl-L-prolyl-L-α-glutamyl-L-arginyl-L-phenylalanyl-L-tyrosylglycyl-L-leucyl-

CAS No: 139446-71-2 Catalog No: AG001B0X MDL No:

Product Description

Catalog Number:

AG001B0X

Chemical Name:

L-Methioninamide, L-lysyl-L-prolyl-L-asparaginyl-L-prolyl-L-α-glutamyl-L-arginyl-L-phenylalanyl-L-tyrosylglycyl-L-leucyl-

CAS Number:

139446-71-2

Molecular Formula:

C62H95N17O15S

Molecular Weight:

1350.5876

IUPAC Name:

4-[[1-[4-amino-2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

InChI:

InChI=1S/C62H95N17O15S/c1-35(2)30-43(56(89)72-40(52(66)85)24-29-95-3)71-50(82)34-70-53(86)44(32-37-18-20-38(80)21-19-37)75-57(90)45(31-36-12-5-4-6-13-36)76-54(87)41(15-9-26-69-62(67)68)73-55(88)42(22-23-51(83)84)74-58(91)48-17-11-28-79(48)61(94)46(33-49(65)81)77-59(92)47-16-10-27-78(47)60(93)39(64)14-7-8-25-63/h4-6,12-13,18-21,35,39-48,80H,7-11,14-17,22-34,63-64H2,1-3H3,(H2,65,81)(H2,66,85)(H,70,86)(H,71,82)(H,72,89)(H,73,88)(H,74,91)(H,75,90)(H,76,87)(H,77,92)(H,83,84)(H4,67,68,69)

InChI Key:

YTZYDDAKFLJJQR-UHFFFAOYSA-N

SMILES:

NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=N)N)CCC(=O)O)CC(=O)N)N

Properties

Complexity:

2640

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

1349.691g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

1350.606g/mol

Monoisotopic Mass:

1349.691g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

559A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-4.7

Literature

Title	Journal
Ranakinin: a novel NK1 tachykinin receptor agonist isolated with neurokinin B from the brain of the frog Rana ridibunda.	Journal of neurochemistry 19911201