(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid

C38H67N11O14 — CID 10129701

IUPAC(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)N)[C@@H](C)O)C(C)C)C(C)C)C(N)=O
InChIInChI=1S/C38H67N11O14/c1-16(2)13-23(31(41)56)45-33(58)21(9-11-25(40)52)44-35(60)24(15-50)46-37(62)29(18(5)6)47-26(53)14-42-36(61)28(17(3)4)48-38(63)30(20(8)51)49-34(59)22(10-12-27(54)55)43-32(57)19(7)39/h16-24,28-30,50-51H,9-15,39H2,1-8H3,(H2,40,52)(H2,41,56)(H,42,61)(H,43,57)(H,44,60)(H,45,58)(H,46,62)(H,47,53)(H,48,63)(H,49,59)(H,54,55)/t19-,20-,21+,22+,23+,24+,28+,29+,30+/m1/s1
InChIKeyGTQWOURCVWICFC-PEOOLYNVSA-N
MW902.02 g/mol
LogP-5.81
Rot. Bonds29

About (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid (PubChem CID 10129701) has the molecular formula C38H67N11O14 and a molecular weight of 902.02 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid
PubChem CID10129701
Molecular FormulaC38H67N11O14
Molecular Weight902.02 g/mol
Exact Mass901.49
IUPAC Name(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)N)[C@@H](C)O)C(C)C)C(C)C)C(N)=O
InChIInChI=1S/C38H67N11O14/c1-16(2)13-23(31(41)56)45-33(58)21(9-11-25(40)52)44-35(60)24(15-50)46-37(62)29(18(5)6)47-26(53)14-42-36(61)28(17(3)4)48-38(63)30(20(8)51)49-34(59)22(10-12-27(54)55)43-32(57)19(7)39/h16-24,28-30,50-51H,9-15,39H2,1-8H3,(H2,40,52)(H2,41,56)(H,42,61)(H,43,57)(H,44,60)(H,45,58)(H,46,62)(H,47,53)(H,48,63)(H,49,59)(H,54,55)/t19-,20-,21+,22+,23+,24+,28+,29+,30+/m1/s1
InChIKeyGTQWOURCVWICFC-PEOOLYNVSA-N
XLogP-5.81
TPSA422.76 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.02
LogP ≤ 5-5.81
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-acetamido-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10240562
(4S)-5-amino-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-bromoacetyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10290628
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 10153745
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-hydroxy-1-[[2-(hydroxyamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pentanediamide
CID 167137151
(4S)-5-amino-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 175819987
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 164512881
(4S)-5-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 11286219
2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 10210801
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 71376188
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175899841
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 56644687
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 11628859

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid (CID 10129701) is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)N)[C@@H](C)O)C(C)C)C(C)C)C(N)=O.
What is the InChIKey of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is GTQWOURCVWICFC-PEOOLYNVSA-N. The full InChI is InChI=1S/C38H67N11O14/c1-16(2)13-23(31(41)56)45-33(58)21(9-11-25(40)52)44-35(60)24(15-50)46-37(62)29(18(5)6)47-26(53)14-42-36(61)28(17(3)4)48-38(63)30(20(8)51)49-34(59)22(10-12-27(54)55)43-32(57)19(7)39/h16-24,28-30,50-51H,9-15,39H2,1-8H3,(H2,40,52)(H2,41,56)(H,42,61)(H,43,57)(H,44,60)(H,45,58)(H,46,62)(H,47,53)(H,48,63)(H,49,59)(H,54,55)/t19-,20-,21+,22+,23+,24+,28+,29+,30+/m1/s1.
What are the key properties of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 902.02 g/mol, XLogP of -5.81, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10129701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).