(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide

C28H30N4O6S2 — CID 172713151

IUPAC(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
SMILESO=C(CS)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)c1
InChIInChI=1S/C28H30N4O6S2/c33-21-8-4-17(5-9-21)12-23(31-25(35)15-39)27(37)29-19-2-1-3-20(14-19)30-28(38)24(32-26(36)16-40)13-18-6-10-22(34)11-7-18/h1-11,14,23-24,33-34,39-40H,12-13,15-16H2,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t23-,24-/m0/s1
InChIKeyFMWZEIHXIYDQEH-ZEQRLZLVSA-N
MW582.70 g/mol
LogP2.29
Rot. Bonds12

About (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide

(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide (PubChem CID 172713151) has the molecular formula C28H30N4O6S2 and a molecular weight of 582.70 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
PubChem CID172713151
Molecular FormulaC28H30N4O6S2
Molecular Weight582.70 g/mol
Exact Mass582.16
IUPAC Name(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
SMILESO=C(CS)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)c1
InChIInChI=1S/C28H30N4O6S2/c33-21-8-4-17(5-9-21)12-23(31-25(35)15-39)27(37)29-19-2-1-3-20(14-19)30-28(38)24(32-26(36)16-40)13-18-6-10-22(34)11-7-18/h1-11,14,23-24,33-34,39-40H,12-13,15-16H2,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t23-,24-/m0/s1
InChIKeyFMWZEIHXIYDQEH-ZEQRLZLVSA-N
XLogP2.29
TPSA156.86 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 52.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide with MolForge

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Related Compounds

3-hydroxy-N-[3-[[3-hydroxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
CID 132943201
N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide
CID 132943204
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid
CID 142117272
(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 71403958
(2R)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)propanamide
CID 104904818
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
4-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 86295165
4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 4173129
N-[(2R)-3-(4-hydroxyphenyl)-1-(3-methylanilino)-1-oxopropan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1112073
sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 23680486
(2S)-2-amino-N-(3-ethynylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61148013

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide (CID 172713151) is (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide is O=C(CS)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)c1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
The InChIKey is FMWZEIHXIYDQEH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30N4O6S2/c33-21-8-4-17(5-9-21)12-23(31-25(35)15-39)27(37)29-19-2-1-3-20(14-19)30-28(38)24(32-26(36)16-40)13-18-6-10-22(34)11-7-18/h1-11,14,23-24,33-34,39-40H,12-13,15-16H2,(H,29,37)(H,30,38)(H,31,35)(H,32,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide?
(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide has a molecular weight of 582.70 g/mol, XLogP of 2.29, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide is sourced from PubChem (CID 172713151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).