(2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid

C28H35N5O13S — CID 72713394

About (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid (PubChem CID 72713394) has the molecular formula C28H35N5O13S and a molecular weight of 681.68 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
• PubChem CID: 72713394
• Molecular Formula: C28H35N5O13S
• Molecular Weight: 681.68 g/mol
• Exact Mass: 681.20
• IUPAC Name: (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(=O)O)C1=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C28H35N5O13S/c34-20(13-29-23(38)15-6-2-1-3-7-15)30-16(25(40)41)8-4-5-11-33-21(35)12-19(24(33)39)47-14-18(27(44)45)32-28(46)31-17(26(42)43)9-10-22(36)37/h1-3,6-7,16-19H,4-5,8-14H2,(H,29,38)(H,30,34)(H,36,37)(H,40,41)(H,42,43)(H,44,45)(H2,31,32,46)/t16-,17-,18-,19?/m0/s1
• InChIKey: ZZHQOGKACRRCBT-CMIFXSJHSA-N
• XLogP: -0.91
• TPSA: 285.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.68
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid (CID 72713394) is (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CSC1CC(=O)N(CCCC[C@H](NC(=O)CNC(=O)c2ccccc2)C(=O)O)C1=O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?

The InChIKey is ZZHQOGKACRRCBT-CMIFXSJHSA-N. The full InChI is InChI=1S/C28H35N5O13S/c34-20(13-29-23(38)15-6-2-1-3-7-15)30-16(25(40)41)8-4-5-11-33-21(35)12-19(24(33)39)47-14-18(27(44)45)32-28(46)31-17(26(42)43)9-10-22(36)37/h1-3,6-7,16-19H,4-5,8-14H2,(H,29,38)(H,30,34)(H,36,37)(H,40,41)(H,42,43)(H,44,45)(H2,31,32,46)/t16-,17-,18-,19?/m0/s1.

What are the key properties of (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid has a molecular weight of 681.68 g/mol, XLogP of -0.91, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-2-[1-[(5S)-5-[(2-benzamidoacetyl)amino]-5-carboxypentyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 72713394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).