(3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C46H56N12O15 — CID 155021214

About (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 155021214) has the molecular formula C46H56N12O15 and a molecular weight of 1017.02 g/mol. Its IUPAC name is (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 155021214
• Molecular Formula: C46H56N12O15
• Molecular Weight: 1017.02 g/mol
• Exact Mass: 1016.40
• IUPAC Name: (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: COC(=O)[C@H](CCCCNC(=O)c1ccc(C)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@@H](C)NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C46H56N12O15/c1-23-7-10-25(11-8-23)39(66)48-17-5-4-6-29(45(72)73-3)54-42(69)31(19-35(62)63)56-43(70)32(20-36(64)65)55-41(68)30(18-34(60)61)53-33(59)16-9-24(2)51-40(67)26-12-14-27(15-13-26)49-21-28-22-50-38-37(52-28)44(71)58-46(47)57-38/h7-8,10-15,22,24,29-32,49H,4-6,9,16-21H2,1-3H3,(H,48,66)(H,51,67)(H,53,59)(H,54,69)(H,55,68)(H,56,70)(H,60,61)(H,62,63)(H,64,65)(H3,47,50,57,58,71)/t24-,29+,30+,31+,32+/m1/s1
• InChIKey: KBAYJVYKFJMGLL-KMDFBNFPSA-N
• XLogP: -0.75
• TPSA: 422.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.02
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 155021214) is (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is KBAYJVYKFJMGLL-KMDFBNFPSA-N. The full InChI is InChI=1S/C46H56N12O15/c1-23-7-10-25(11-8-23)39(66)48-17-5-4-6-29(45(72)73-3)54-42(69)31(19-35(62)63)56-43(70)32(20-36(64)65)55-41(68)30(18-34(60)61)53-33(59)16-9-24(2)51-40(67)26-12-14-27(15-13-26)49-21-28-22-50-38-37(52-28)44(71)58-46(47)57-38/h7-8,10-15,22,24,29-32,49H,4-6,9,16-21H2,1-3H3,(H,48,66)(H,51,67)(H,53,59)(H,54,69)(H,55,68)(H,56,70)(H,60,61)(H,62,63)(H,64,65)(H3,47,50,57,58,71)/t24-,29+,30+,31+,32+/m1/s1.

What are the key properties of (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1017.02 g/mol, XLogP of -0.75, 28 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-methoxy-6-[(4-methylbenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155021214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).