CAS 121849-98-7 | L-Valinamide, 1-[2-[[N2-[N2-(N-acetyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]-3-phenylpropyl]-L-prolyl-L-valyl-, (S)- (9CI) | CAS Number 121849-98-7

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121849-98-7 | L-Valinamide, 1-[2-[[N2-[N2-(N-acetyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]-3-phenylpropyl]-L-prolyl-L-valyl-, (S)- (9CI)

CAS No: 121849-98-7 Catalog No: AG00165C MDL No:

Product Description

Catalog Number:

AG00165C

Chemical Name:

L-Valinamide, 1-[2-[[N2-[N2-(N-acetyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]-3-phenylpropyl]-L-prolyl-L-valyl-, (S)- (9CI)

CAS Number:

121849-98-7

Molecular Formula:

C38H60N10O10

Molecular Weight:

816.9440

IUPAC Name:

(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide

InChI:

InChI=1S/C38H60N10O10/c1-20(2)31(33(41)53)46-38(58)32(21(3)4)47-37(57)28-12-9-15-48(28)18-24(16-23-10-7-6-8-11-23)43-35(55)26(17-30(40)52)45-34(54)25(13-14-29(39)51)44-36(56)27(19-49)42-22(5)50/h6-8,10-11,20-21,24-28,31-32,49H,9,12-19H2,1-5H3,(H2,39,51)(H2,40,52)(H2,41,53)(H,42,50)(H,43,55)(H,44,56)(H,45,54)(H,46,58)(H,47,57)/t24-,25-,26-,27-,28-,31-,32-/m0/s1

InChI Key:

JTMPCQOLBYGTCI-DJFCSCDMSA-N

SMILES:

OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CN1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)C(C)C)Cc1ccccc1)CC(=O)N)CCC(=O)N)NC(=O)C

Properties

Complexity:

1470

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

816.449g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

816.958g/mol

Monoisotopic Mass:

816.449g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

327A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-2

Literature

Title	Journal
Hydroxyethylamine analogues of the p17/p24 substrate cleavage site are tight-binding inhibitors of HIV protease.	Journal of medicinal chemistry 19900501
Peptide substrates and inhibitors of the HIV-1 protease.	Biochemical and biophysical research communications 19890315