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

C38H51N15O13 — CID 163862010

About (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 163862010) has the molecular formula C38H51N15O13 and a molecular weight of 925.92 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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 163862010
• Molecular Formula: C38H51N15O13
• Molecular Weight: 925.92 g/mol
• Exact Mass: 925.38
• IUPAC Name: (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CNC(=O)C(CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C(CCCN=C(N)N)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/C38H51N15O13/c1-17(46-31(61)18-6-8-19(9-7-18)44-15-20-16-45-30-29(47-20)36(66)53-38(41)52-30)5-10-25(54)48-23(13-27(57)58)34(64)49-21(4-3-11-43-37(39)40)33(63)51-24(14-28(59)60)35(65)50-22(12-26(55)56)32(62)42-2/h6-9,16-17,21-24,44H,3-5,10-15H2,1-2H3,(H,42,62)(H,46,61)(H,48,54)(H,49,64)(H,50,65)(H,51,63)(H,55,56)(H,57,58)(H,59,60)(H4,39,40,43)(H3,41,45,52,53,66)/t17-,21?,22?,23+,24+/m1/s1
• InChIKey: PDJHSZHFFXLVPP-YXTCOGIXSA-N
• XLogP: -4.03
• TPSA: 460.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.92
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 163862010) is (3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CNC(=O)C(CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C(CCCN=C(N)N)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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PDJHSZHFFXLVPP-YXTCOGIXSA-N. The full InChI is InChI=1S/C38H51N15O13/c1-17(46-31(61)18-6-8-19(9-7-18)44-15-20-16-45-30-29(47-20)36(66)53-38(41)52-30)5-10-25(54)48-23(13-27(57)58)34(64)49-21(4-3-11-43-37(39)40)33(63)51-24(14-28(59)60)35(65)50-22(12-26(55)56)32(62)42-2/h6-9,16-17,21-24,44H,3-5,10-15H2,1-2H3,(H,42,62)(H,46,61)(H,48,54)(H,49,64)(H,50,65)(H,51,63)(H,55,56)(H,57,58)(H,59,60)(H4,39,40,43)(H3,41,45,52,53,66)/t17-,21?,22?,23+,24+/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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 925.92 g/mol, XLogP of -4.03, 26 rotatable bonds, 14 hydrogen bond donors, and 16 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-[[1-[[(2S)-3-carboxy-1-[[3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163862010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).