(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C35H57N9O17 — CID 15986199

IUPAC(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C35H57N9O17/c1-14(2)26(33(58)42-20(12-45)29(54)37-15(3)34(59)44-10-6-7-22(44)31(56)38-16(4)35(60)61)43-30(55)21(13-46)41-28(53)19(11-24(50)51)40-27(52)18(8-9-23(48)49)39-32(57)25(36)17(5)47/h14-22,25-26,45-47H,6-13,36H2,1-5H3,(H,37,54)(H,38,56)(H,39,57)(H,40,52)(H,41,53)(H,42,58)(H,43,55)(H,48,49)(H,50,51)(H,60,61)/t15-,16-,17+,18-,19-,20-,21-,22-,25-,26-/m0/s1
InChIKeyNABBCUHOROJWCD-DHSXWOEMSA-N
MW875.89 g/mol
LogP-6.82
Rot. Bonds25

About (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 15986199) has the molecular formula C35H57N9O17 and a molecular weight of 875.89 g/mol. Its IUPAC name is (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID15986199
Molecular FormulaC35H57N9O17
Molecular Weight875.89 g/mol
Exact Mass875.39
IUPAC Name(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C35H57N9O17/c1-14(2)26(33(58)42-20(12-45)29(54)37-15(3)34(59)44-10-6-7-22(44)31(56)38-16(4)35(60)61)43-30(55)21(13-46)41-28(53)19(11-24(50)51)40-27(52)18(8-9-23(48)49)39-32(57)25(36)17(5)47/h14-22,25-26,45-47H,6-13,36H2,1-5H3,(H,37,54)(H,38,56)(H,39,57)(H,40,52)(H,41,53)(H,42,58)(H,43,55)(H,48,49)(H,50,51)(H,60,61)/t15-,16-,17+,18-,19-,20-,21-,22-,25-,26-/m0/s1
InChIKeyNABBCUHOROJWCD-DHSXWOEMSA-N
XLogP-6.82
TPSA422.62 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.89
LogP ≤ 5-6.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]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-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 45484472
(4S)-4-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 162368889
(4S)-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S,3S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10235409
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 5311183
4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(2-carbamoylpyrrolidin-1-yl)-5-oxopentanoic acid
CID 59987779
(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 53385903
2-[[2-[[1-[2-[[2-[[1-[2-[[2-[2-[[2-[[2-[2-[[1-[2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-[2-[2-[[2-[[2-[[2-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 20747732
(4S)-4-[(2-aminoacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175728037
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11193937
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11684294
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 10486599
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 15986199) is (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NABBCUHOROJWCD-DHSXWOEMSA-N. The full InChI is InChI=1S/C35H57N9O17/c1-14(2)26(33(58)42-20(12-45)29(54)37-15(3)34(59)44-10-6-7-22(44)31(56)38-16(4)35(60)61)43-30(55)21(13-46)41-28(53)19(11-24(50)51)40-27(52)18(8-9-23(48)49)39-32(57)25(36)17(5)47/h14-22,25-26,45-47H,6-13,36H2,1-5H3,(H,37,54)(H,38,56)(H,39,57)(H,40,52)(H,41,53)(H,42,58)(H,43,55)(H,48,49)(H,50,51)(H,60,61)/t15-,16-,17+,18-,19-,20-,21-,22-,25-,26-/m0/s1.
What are the key properties of (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 875.89 g/mol, XLogP of -6.82, 25 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 15986199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).