CAS 128802-77-7 | L-Phenylalaninamide, N-(3-carboxy-1-oxopropyl)-L-alanylglycyl-L-prolyl-N-(4-nitrophenyl)- | CAS Number 128802-77-7

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128802-77-7 | L-Phenylalaninamide, N-(3-carboxy-1-oxopropyl)-L-alanylglycyl-L-prolyl-N-(4-nitrophenyl)-

CAS No: 128802-77-7 Catalog No: AG000YEC MDL No:

Product Description

Catalog Number:

AG000YEC

Chemical Name:

L-Phenylalaninamide, N-(3-carboxy-1-oxopropyl)-L-alanylglycyl-L-prolyl-N-(4-nitrophenyl)-

CAS Number:

128802-77-7

Molecular Formula:

C29H34N6O9

Molecular Weight:

610.6151

IUPAC Name:

4-[[(2S)-1-[[2-[(2S)-2-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

InChI:

InChI=1S/C29H34N6O9/c1-18(31-24(36)13-14-26(38)39)27(40)30-17-25(37)34-15-5-8-23(34)29(42)33-22(16-19-6-3-2-4-7-19)28(41)32-20-9-11-21(12-10-20)35(43)44/h2-4,6-7,9-12,18,22-23H,5,8,13-17H2,1H3,(H,30,40)(H,31,36)(H,32,41)(H,33,42)(H,38,39)/t18-,22-,23-/m0/s1

InChI Key:

VSEGOTQZYWBMCQ-TZYHBYERSA-N

SMILES:

O=C(N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)C)CCC(=O)O

Properties

Complexity:

1070

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

610.239g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

610.624g/mol

Monoisotopic Mass:

610.239g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

220A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.8

Literature

Title	Journal
Synthesis and evaluation of Glypsi(PO(2)R-N)Pro-containing pseudopeptides as novel inhibitors of the human cyclophilin hCyp-18.	Journal of medicinal chemistry 20020829