(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid

C23H28N4O12S2 — CID 90175777

IUPAC(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid
SMILESO=CNc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC=O)C(=O)O)cc1
InChIInChI=1S/C23H28N4O12S2/c28-11-24-14-3-1-13(2-4-14)7-18(30)25-15(8-19(31)32)21(35)26-16(9-20(33)34)22(36)27-17(23(37)38)10-41-40-6-5-39-12-29/h1-4,11-12,15-17H,5-10H2,(H,24,28)(H,25,30)(H,26,35)(H,27,36)(H,31,32)(H,33,34)(H,37,38)/t15-,16-,17-/m0/s1
InChIKeyIRBIYXLWAIQBQJ-ULQDDVLXSA-N
MW616.63 g/mol
LogP-1.16
Rot. Bonds21

About (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 90175777) has the molecular formula C23H28N4O12S2 and a molecular weight of 616.63 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid
PubChem CID90175777
Molecular FormulaC23H28N4O12S2
Molecular Weight616.63 g/mol
Exact Mass616.11
IUPAC Name(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid
SMILESO=CNc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC=O)C(=O)O)cc1
InChIInChI=1S/C23H28N4O12S2/c28-11-24-14-3-1-13(2-4-14)7-18(30)25-15(8-19(31)32)21(35)26-16(9-20(33)34)22(36)27-17(23(37)38)10-41-40-6-5-39-12-29/h1-4,11-12,15-17H,5-10H2,(H,24,28)(H,25,30)(H,26,35)(H,27,36)(H,31,32)(H,33,34)(H,37,38)/t15-,16-,17-/m0/s1
InChIKeyIRBIYXLWAIQBQJ-ULQDDVLXSA-N
XLogP-1.16
TPSA254.60 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 5-1.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid (CID 90175777) is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid is O=CNc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSCCOC=O)C(=O)O)cc1.
What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is IRBIYXLWAIQBQJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C23H28N4O12S2/c28-11-24-14-3-1-13(2-4-14)7-18(30)25-15(8-19(31)32)21(35)26-16(9-20(33)34)22(36)27-17(23(37)38)10-41-40-6-5-39-12-29/h1-4,11-12,15-17H,5-10H2,(H,24,28)(H,25,30)(H,26,35)(H,27,36)(H,31,32)(H,33,34)(H,37,38)/t15-,16-,17-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 616.63 g/mol, XLogP of -1.16, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-(4-formamidophenyl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90175777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).