(2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C29H34N10O12S — CID 137083095

About (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 137083095) has the molecular formula C29H34N10O12S and a molecular weight of 746.72 g/mol. Its IUPAC name is (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 137083095
• Molecular Formula: C29H34N10O12S
• Molecular Weight: 746.72 g/mol
• Exact Mass: 746.21
• IUPAC Name: (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C29H34N10O12S/c30-15(24(44)36-17(7-19(40)41)25(45)37-18(11-52)28(49)50)10-51-20(42)6-5-16(27(47)48)35-23(43)12-1-3-13(4-2-12)32-8-14-9-33-22-21(34-14)26(46)39-29(31)38-22/h1-4,9,15-18,32,52H,5-8,10-11,30H2,(H,35,43)(H,36,44)(H,37,45)(H,40,41)(H,47,48)(H,49,50)(H3,31,33,38,39,46)/t15?,16-,17?,18?/m0/s1
• InChIKey: WAMAIBUSHKLXIS-SGJHSXLPSA-N
• XLogP: -2.80
• TPSA: 361.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.72
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 137083095) is (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)OCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is WAMAIBUSHKLXIS-SGJHSXLPSA-N. The full InChI is InChI=1S/C29H34N10O12S/c30-15(24(44)36-17(7-19(40)41)25(45)37-18(11-52)28(49)50)10-51-20(42)6-5-16(27(47)48)35-23(43)12-1-3-13(4-2-12)32-8-14-9-33-22-21(34-14)26(46)39-29(31)38-22/h1-4,9,15-18,32,52H,5-8,10-11,30H2,(H,35,43)(H,36,44)(H,37,45)(H,40,41)(H,47,48)(H,49,50)(H3,31,33,38,39,46)/t15?,16-,17?,18?/m0/s1.

What are the key properties of (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 746.72 g/mol, XLogP of -2.80, 19 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-amino-3-[[3-carboxy-1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxopropan-2-yl]amino]-3-oxopropoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137083095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).