4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid

C36H34N4O8S2 — CID 87829141

IUPAC4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid
SMILESNC(=O)c1ccccc1C(=O)C(SS[C@H](C(=O)c1ccccc1C(N)=O)[C@@H](N)Cc1ccc(C(=O)O)cc1)[C@@H](N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C36H34N4O8S2/c37-27(17-19-9-13-21(14-10-19)35(45)46)31(29(41)23-5-1-3-7-25(23)33(39)43)49-50-32(30(42)24-6-2-4-8-26(24)34(40)44)28(38)18-20-11-15-22(16-12-20)36(47)48/h1-16,27-28,31-32H,17-18,37-38H2,(H2,39,43)(H2,40,44)(H,45,46)(H,47,48)/t27-,28-,31-,32?/m0/s1
InChIKeyWFMGUUISDMGBLG-JPDIBXNESA-N
MW714.82 g/mol
LogP3.61
Rot. Bonds17

About 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid

4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid (PubChem CID 87829141) has the molecular formula C36H34N4O8S2 and a molecular weight of 714.82 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid
PubChem CID87829141
Molecular FormulaC36H34N4O8S2
Molecular Weight714.82 g/mol
Exact Mass714.18
IUPAC Name4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid
SMILESNC(=O)c1ccccc1C(=O)C(SS[C@H](C(=O)c1ccccc1C(N)=O)[C@@H](N)Cc1ccc(C(=O)O)cc1)[C@@H](N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C36H34N4O8S2/c37-27(17-19-9-13-21(14-10-19)35(45)46)31(29(41)23-5-1-3-7-25(23)33(39)43)49-50-32(30(42)24-6-2-4-8-26(24)34(40)44)28(38)18-20-11-15-22(16-12-20)36(47)48/h1-16,27-28,31-32H,17-18,37-38H2,(H2,39,43)(H2,40,44)(H,45,46)(H,47,48)/t27-,28-,31-,32?/m0/s1
InChIKeyWFMGUUISDMGBLG-JPDIBXNESA-N
XLogP3.61
TPSA246.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 53.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid with MolForge

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Related Compounds

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CID 131857532
4-[(2-carbamoyl-N-methylanilino)methyl]benzoic acid
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CID 91216903
(2S)-2-amino-3-phenylpropanoic acid;benzene-1,4-dicarboxamide
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2-[(1R)-1-hydroxy-2-phenylethyl]benzamide
CID 91365302
benzene-1,2-diamine;2-carbamoylbenzoic acid
CID 175046115
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanamide
CID 57194593
4-[4-(2-amino-3-hydroxypropyl)phenyl]benzoic acid;hydrochloride
CID 170892858
2-chlorobenzamide;4-hydroxybenzoic acid
CID 174910678
3-[(2S)-2-amino-2-carboxyethyl]-4-carbamoylbenzoic acid;benzimidazol-2-one
CID 67175102

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid (CID 87829141) is 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid is NC(=O)c1ccccc1C(=O)C(SS[C@H](C(=O)c1ccccc1C(N)=O)[C@@H](N)Cc1ccc(C(=O)O)cc1)[C@@H](N)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid?
The InChIKey is WFMGUUISDMGBLG-JPDIBXNESA-N. The full InChI is InChI=1S/C36H34N4O8S2/c37-27(17-19-9-13-21(14-10-19)35(45)46)31(29(41)23-5-1-3-7-25(23)33(39)43)49-50-32(30(42)24-6-2-4-8-26(24)34(40)44)28(38)18-20-11-15-22(16-12-20)36(47)48/h1-16,27-28,31-32H,17-18,37-38H2,(H2,39,43)(H2,40,44)(H,45,46)(H,47,48)/t27-,28-,31-,32?/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid?
4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid has a molecular weight of 714.82 g/mol, XLogP of 3.61, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[[(2S,3S)-3-amino-1-(2-carbamoylphenyl)-4-(4-carboxyphenyl)-1-oxobutan-2-yl]disulfanyl]-4-(2-carbamoylphenyl)-4-oxobutyl]benzoic acid is sourced from PubChem (CID 87829141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).