(2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

C38H45N11O11 — CID 155020993

About (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 155020993) has the molecular formula C38H45N11O11 and a molecular weight of 831.84 g/mol. Its IUPAC name is (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 155020993
• Molecular Formula: C38H45N11O11
• Molecular Weight: 831.84 g/mol
• Exact Mass: 831.33
• IUPAC Name: (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: COC(=O)[C@H](CCCCNC(=O)c1ccc(N)cc1)NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C38H45N11O11/c1-60-37(59)27(4-2-3-17-41-32(52)20-5-9-22(39)10-6-20)46-29(51)15-13-25(35(55)56)45-28(50)16-14-26(36(57)58)47-33(53)21-7-11-23(12-8-21)42-18-24-19-43-31-30(44-24)34(54)49-38(40)48-31/h5-12,19,25-27,42H,2-4,13-18,39H2,1H3,(H,41,52)(H,45,50)(H,46,51)(H,47,53)(H,55,56)(H,57,58)(H3,40,43,48,49,54)/t25-,26-,27-/m0/s1
• InChIKey: MFABEEWHLCTBMG-QKDODKLFSA-N
• XLogP: 0.06
• TPSA: 352.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.84
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 155020993) is (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is COC(=O)[C@H](CCCCNC(=O)c1ccc(N)cc1)NC(=O)CC[C@H](NC(=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 (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is MFABEEWHLCTBMG-QKDODKLFSA-N. The full InChI is InChI=1S/C38H45N11O11/c1-60-37(59)27(4-2-3-17-41-32(52)20-5-9-22(39)10-6-20)46-29(51)15-13-25(35(55)56)45-28(50)16-14-26(36(57)58)47-33(53)21-7-11-23(12-8-21)42-18-24-19-43-31-30(44-24)34(54)49-38(40)48-31/h5-12,19,25-27,42H,2-4,13-18,39H2,1H3,(H,41,52)(H,45,50)(H,46,51)(H,47,53)(H,55,56)(H,57,58)(H3,40,43,48,49,54)/t25-,26-,27-/m0/s1.

What are the key properties of (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 831.84 g/mol, XLogP of 0.06, 22 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[(2S)-6-[(4-aminobenzoyl)amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155020993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).