3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid

C28H45N7O13 — CID 134602749

IUPAC3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H](CCCNO)NC(=O)[C@@H](CCCN(O)CO)NC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)c1ccccc1O
InChIInChI=1S/C28H45N7O13/c36-14-10-20(33-28(46)21(15-37)34-24(42)17-5-1-2-8-22(17)39)27(45)32-19(7-4-13-35(48)16-38)26(44)31-18(6-3-11-30-47)25(43)29-12-9-23(40)41/h1-2,5,8,18-21,30,36-39,47-48H,3-4,6-7,9-16H2,(H,29,43)(H,31,44)(H,32,45)(H,33,46)(H,34,42)(H,40,41)/t18-,19-,20+,21+/m1/s1
InChIKeyZKWQYSHPGZWLIQ-CGXNFDGLSA-N
MW687.70 g/mol
LogP-3.91
Rot. Bonds24

About 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid

3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 134602749) has the molecular formula C28H45N7O13 and a molecular weight of 687.70 g/mol. Its IUPAC name is 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid
PubChem CID134602749
Molecular FormulaC28H45N7O13
Molecular Weight687.70 g/mol
Exact Mass687.31
IUPAC Name3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H](CCCNO)NC(=O)[C@@H](CCCN(O)CO)NC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)c1ccccc1O
InChIInChI=1S/C28H45N7O13/c36-14-10-20(33-28(46)21(15-37)34-24(42)17-5-1-2-8-22(17)39)27(45)32-19(7-4-13-35(48)16-38)26(44)31-18(6-3-11-30-47)25(43)29-12-9-23(40)41/h1-2,5,8,18-21,30,36-39,47-48H,3-4,6-7,9-16H2,(H,29,43)(H,31,44)(H,32,45)(H,33,46)(H,34,42)(H,40,41)/t18-,19-,20+,21+/m1/s1
InChIKeyZKWQYSHPGZWLIQ-CGXNFDGLSA-N
XLogP-3.91
TPSA319.45 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.70
LogP ≤ 5-3.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid with MolForge

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Related Compounds

N-[1-[[1-[[5-[formyl(hydroxy)amino]-1-[[3-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-3-oxopropyl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide
CID 162857023
5-[(2-hydroxybenzoyl)amino]-2-methylpentanoic acid
CID 104681612
disodium;ethanol;hydride;10-[(2-hydroxybenzoyl)amino]decanoic acid
CID 173066251
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
2-(dimethylamino)acetic acid;8-[(2-hydroxybenzoyl)amino]octanoic acid
CID 175912578
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]hexanedioic acid
CID 107831579
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253
6-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[(2,5-dihydroxybenzoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 73347210
2-hydroxy-N-[(5S)-6-hydroxy-5-[(2-hydroxybenzoyl)amino]hexyl]benzamide
CID 118988697
N-[5-amino-1-oxo-1-(2-phenylethylamino)pentan-2-yl]-2-phenylbenzamide
CID 123327979

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid (CID 134602749) is 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H](CCCNO)NC(=O)[C@@H](CCCN(O)CO)NC(=O)[C@H](CCO)NC(=O)[C@H](CO)NC(=O)c1ccccc1O.
What is the InChIKey of 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is ZKWQYSHPGZWLIQ-CGXNFDGLSA-N. The full InChI is InChI=1S/C28H45N7O13/c36-14-10-20(33-28(46)21(15-37)34-24(42)17-5-1-2-8-22(17)39)27(45)32-19(7-4-13-35(48)16-38)26(44)31-18(6-3-11-30-47)25(43)29-12-9-23(40)41/h1-2,5,8,18-21,30,36-39,47-48H,3-4,6-7,9-16H2,(H,29,43)(H,31,44)(H,32,45)(H,33,46)(H,34,42)(H,40,41)/t18-,19-,20+,21+/m1/s1.
What are the key properties of 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid?
3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 687.70 g/mol, XLogP of -3.91, 24 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-5-(hydroxyamino)-2-[[(2R)-2-[[(2S)-4-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-hydroxybenzoyl)amino]propanoyl]amino]butanoyl]amino]-5-[hydroxy(hydroxymethyl)amino]pentanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 134602749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).