(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

C25H37N5O8 — CID 10186985

IUPAC(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H37N5O8/c26-12-2-1-4-18(23(35)30-20(25(37)38)14-15-6-8-16(31)9-7-15)28-24(36)19(10-11-21(32)33)29-22(34)17-5-3-13-27-17/h6-9,17-20,27,31H,1-5,10-14,26H2,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t17-,18-,19-,20-/m0/s1
InChIKeyFSUZQQKNBWVALT-MUGJNUQGSA-N
MW535.60 g/mol
LogP-0.78
Rot. Bonds16

About (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid

(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 10186985) has the molecular formula C25H37N5O8 and a molecular weight of 535.60 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID10186985
Molecular FormulaC25H37N5O8
Molecular Weight535.60 g/mol
Exact Mass535.26
IUPAC Name(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILESNCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H37N5O8/c26-12-2-1-4-18(23(35)30-20(25(37)38)14-15-6-8-16(31)9-7-15)28-24(36)19(10-11-21(32)33)29-22(34)17-5-3-13-27-17/h6-9,17-20,27,31H,1-5,10-14,26H2,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t17-,18-,19-,20-/m0/s1
InChIKeyFSUZQQKNBWVALT-MUGJNUQGSA-N
XLogP-0.78
TPSA220.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 5-0.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic 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)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 71773156
4-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 11513719
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid
CID 67743849
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
CID 11477989
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743850
(2S)-6-amino-2-[[(2S)-6-amino-2-(pyrrolidine-2-carbonylamino)hexanoyl]amino]hexanoic acid;hydrobromide
CID 67743848
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 175731187
(2S)-6-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 145457448
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904
(4S)-5-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
CID 10213971

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 10186985) is (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
The InChIKey is FSUZQQKNBWVALT-MUGJNUQGSA-N. The full InChI is InChI=1S/C25H37N5O8/c26-12-2-1-4-18(23(35)30-20(25(37)38)14-15-6-8-16(31)9-7-15)28-24(36)19(10-11-21(32)33)29-22(34)17-5-3-13-27-17/h6-9,17-20,27,31H,1-5,10-14,26H2,(H,28,36)(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid?
(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid has a molecular weight of 535.60 g/mol, XLogP of -0.78, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 10186985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).