(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid

C41H56N18O11 — CID 163726167

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 163726167) has the molecular formula C41H56N18O11 and a molecular weight of 977.01 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 163726167
• Molecular Formula: C41H56N18O11
• Molecular Weight: 977.01 g/mol
• Exact Mass: 976.44
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid
• SMILES: CCn1cc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)nn1
• InChI: InChI=1S/C41H56N18O11/c1-4-59-19-24(57-58-59)15-28(39(69)70)54-37(67)27(16-30(61)62)53-34(64)21(3)50-36(66)26(7-5-14-46-40(42)43)52-33(63)20(2)49-29(60)8-6-13-45-35(65)22-9-11-23(12-10-22)47-17-25-18-48-32-31(51-25)38(68)56-41(44)55-32/h9-12,18-21,26-28,47H,4-8,13-17H2,1-3H3,(H,45,65)(H,49,60)(H,50,66)(H,52,63)(H,53,64)(H,54,67)(H,61,62)(H,69,70)(H4,42,43,46)(H3,44,48,55,56,68)/t20-,21-,26-,27-,28-/m0/s1
• InChIKey: KVTLWEQJVHIPNX-DHYWSWINSA-N
• XLogP: -3.65
• TPSA: 453.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.01
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid (CID 163726167) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid is CCn1cc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CCCNC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)nn1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid?

The InChIKey is KVTLWEQJVHIPNX-DHYWSWINSA-N. The full InChI is InChI=1S/C41H56N18O11/c1-4-59-19-24(57-58-59)15-28(39(69)70)54-37(67)27(16-30(61)62)53-34(64)21(3)50-36(66)26(7-5-14-46-40(42)43)52-33(63)20(2)49-29(60)8-6-13-45-35(65)22-9-11-23(12-10-22)47-17-25-18-48-32-31(51-25)38(68)56-41(44)55-32/h9-12,18-21,26-28,47H,4-8,13-17H2,1-3H3,(H,45,65)(H,49,60)(H,50,66)(H,52,63)(H,53,64)(H,54,67)(H,61,62)(H,69,70)(H4,42,43,46)(H3,44,48,55,56,68)/t20-,21-,26-,27-,28-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 977.01 g/mol, XLogP of -3.65, 27 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoylamino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).