(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C30H54N8O12 — CID 101352450

IUPAC(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
InChIInChI=1S/C30H54N8O12/c1-3-18(30(49)50)34-27(46)20(10-12-22(40)41)37-29(48)24(16(2)39)38-28(47)21(11-13-23(42)43)36-26(45)19(9-5-7-15-32)35-25(44)17(33)8-4-6-14-31/h16-21,24,39H,3-15,31-33H2,1-2H3,(H,34,46)(H,35,44)(H,36,45)(H,37,48)(H,38,47)(H,40,41)(H,42,43)(H,49,50)/t16-,17+,18+,19+,20+,21+,24+/m1/s1
InChIKeyKMZIYGPNAQLDRS-GSZYQMBPSA-N
MW718.81 g/mol
LogP-3.40
Rot. Bonds27

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101352450) has the molecular formula C30H54N8O12 and a molecular weight of 718.81 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID101352450
Molecular FormulaC30H54N8O12
Molecular Weight718.81 g/mol
Exact Mass718.39
IUPAC Name(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O
InChIInChI=1S/C30H54N8O12/c1-3-18(30(49)50)34-27(46)20(10-12-22(40)41)37-29(48)24(16(2)39)38-28(47)21(11-13-23(42)43)36-26(45)19(9-5-7-15-32)35-25(44)17(33)8-4-6-14-31/h16-21,24,39H,3-15,31-33H2,1-2H3,(H,34,46)(H,35,44)(H,36,45)(H,37,48)(H,38,47)(H,40,41)(H,42,43)(H,49,50)/t16-,17+,18+,19+,20+,21+,24+/m1/s1
InChIKeyKMZIYGPNAQLDRS-GSZYQMBPSA-N
XLogP-3.40
TPSA355.69 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 5-3.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-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

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18304614
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 101352453
5-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304525
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18304619
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18253000
2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18253114
5-[[4-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304410
4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699201
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18304223
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18263978
2-[[6-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 22699205
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18300843

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 101352450) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KMZIYGPNAQLDRS-GSZYQMBPSA-N. The full InChI is InChI=1S/C30H54N8O12/c1-3-18(30(49)50)34-27(46)20(10-12-22(40)41)37-29(48)24(16(2)39)38-28(47)21(11-13-23(42)43)36-26(45)19(9-5-7-15-32)35-25(44)17(33)8-4-6-14-31/h16-21,24,39H,3-15,31-33H2,1-2H3,(H,34,46)(H,35,44)(H,36,45)(H,37,48)(H,38,47)(H,40,41)(H,42,43)(H,49,50)/t16-,17+,18+,19+,20+,21+,24+/m1/s1.
What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 718.81 g/mol, XLogP of -3.40, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxypropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101352450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).