(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid

C40H55N15O15 — CID 137263869

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid (PubChem CID 137263869) has the molecular formula C40H55N15O15 and a molecular weight of 985.97 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid
• PubChem CID: 137263869
• Molecular Formula: C40H55N15O15
• Molecular Weight: 985.97 g/mol
• Exact Mass: 985.40
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC(O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H55N15O15/c1-17(31(61)51-23(10-12-27(57)58)34(64)48-18(2)37(67)68)47-33(63)22(4-3-13-44-39(41)42)52-35(65)25(14-28(59)60)50-26(56)11-9-24(38(69)70)53-32(62)19-5-7-20(8-6-19)45-15-21-16-46-30-29(49-21)36(66)55-40(43)54-30/h5-8,16-18,22-26,45,50,56H,3-4,9-15H2,1-2H3,(H,47,63)(H,48,64)(H,51,61)(H,52,65)(H,53,62)(H,57,58)(H,59,60)(H,67,68)(H,69,70)(H4,41,42,44)(H3,43,46,54,55,66)/t17-,18-,22-,23-,24+,25+,26?/m0/s1
• InChIKey: YXLSXWMWWGWIMM-RGAWKYLTSA-N
• XLogP: -4.40
• TPSA: 500.94 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.97
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid (CID 137263869) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid is C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)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 (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid?

The InChIKey is YXLSXWMWWGWIMM-RGAWKYLTSA-N. The full InChI is InChI=1S/C40H55N15O15/c1-17(31(61)51-23(10-12-27(57)58)34(64)48-18(2)37(67)68)47-33(63)22(4-3-13-44-39(41)42)52-35(65)25(14-28(59)60)50-26(56)11-9-24(38(69)70)53-32(62)19-5-7-20(8-6-19)45-15-21-16-46-30-29(49-21)36(66)55-40(43)54-30/h5-8,16-18,22-26,45,50,56H,3-4,9-15H2,1-2H3,(H,47,63)(H,48,64)(H,51,61)(H,52,65)(H,53,62)(H,57,58)(H,59,60)(H,67,68)(H,69,70)(H4,41,42,44)(H3,43,46,54,55,66)/t17-,18-,22-,23-,24+,25+,26?/m0/s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid?

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid has a molecular weight of 985.97 g/mol, XLogP of -4.40, 29 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2R)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-hydroxypentanoic acid is sourced from PubChem (CID 137263869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).