(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid

C40H47N9O11 — CID 158341363

About (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid

(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 158341363) has the molecular formula C40H47N9O11 and a molecular weight of 829.87 g/mol. Its IUPAC name is (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• PubChem CID: 158341363
• Molecular Formula: C40H47N9O11
• Molecular Weight: 829.87 g/mol
• Exact Mass: 829.34
• IUPAC Name: (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• SMILES: COC(=O)[C@H](CCCCNC(=O)c1ccc(C)cc1)NC(=O)CCC(CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H47N9O11/c1-22-6-8-23(9-7-22)34(52)42-18-4-3-5-30(39(59)60-2)46-31(51)17-12-25(37(55)56)19-28(50)15-16-29(38(57)58)47-35(53)24-10-13-26(14-11-24)43-20-27-21-44-33-32(45-27)36(54)49-40(41)48-33/h6-11,13-14,21,25,29-30,43H,3-5,12,15-20H2,1-2H3,(H,42,52)(H,46,51)(H,47,53)(H,55,56)(H,57,58)(H3,41,44,48,49,54)/t25?,29-,30-/m0/s1
• InChIKey: VJROUKZHJLATCU-PBHOPYEPSA-N
• XLogP: 1.88
• TPSA: 314.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.87
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 158341363) is (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid is COC(=O)[C@H](CCCCNC(=O)c1ccc(C)cc1)NC(=O)CCC(CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The InChIKey is VJROUKZHJLATCU-PBHOPYEPSA-N. The full InChI is InChI=1S/C40H47N9O11/c1-22-6-8-23(9-7-22)34(52)42-18-4-3-5-30(39(59)60-2)46-31(51)17-12-25(37(55)56)19-28(50)15-16-29(38(57)58)47-35(53)24-10-13-26(14-11-24)43-20-27-21-44-33-32(45-27)36(54)49-40(41)48-33/h6-11,13-14,21,25,29-30,43H,3-5,12,15-20H2,1-2H3,(H,42,52)(H,46,51)(H,47,53)(H,55,56)(H,57,58)(H3,41,44,48,49,54)/t25?,29-,30-/m0/s1.

What are the key properties of (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 829.87 g/mol, XLogP of 1.88, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-[3-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 158341363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).