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

C35H45N15O13 — CID 137248864

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 137248864) has the molecular formula C35H45N15O13 and a molecular weight of 883.84 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 137248864
• Molecular Formula: C35H45N15O13
• Molecular Weight: 883.84 g/mol
• Exact Mass: 883.33
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C35H45N15O13/c36-34(37)39-9-1-2-19(30(59)43-14-24(53)47-21(10-25(54)55)31(60)44-15-26(56)57)46-23(52)13-41-22(51)8-7-20(33(62)63)48-29(58)16-3-5-17(6-4-16)40-11-18-12-42-28-27(45-18)32(61)50-35(38)49-28/h3-6,12,19-21,40H,1-2,7-11,13-15H2,(H,41,51)(H,43,59)(H,44,60)(H,46,52)(H,47,53)(H,48,58)(H,54,55)(H,56,57)(H,62,63)(H4,36,37,39)(H3,38,42,49,50,61)/t19-,20-,21?/m0/s1
• InChIKey: LWBBXCQJNLTNJH-AHTKWCMKSA-N
• XLogP: -5.20
• TPSA: 460.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.84
LogP ≤ 5	-5.20
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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 137248864) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is LWBBXCQJNLTNJH-AHTKWCMKSA-N. The full InChI is InChI=1S/C35H45N15O13/c36-34(37)39-9-1-2-19(30(59)43-14-24(53)47-21(10-25(54)55)31(60)44-15-26(56)57)46-23(52)13-41-22(51)8-7-20(33(62)63)48-29(58)16-3-5-17(6-4-16)40-11-18-12-42-28-27(45-18)32(61)50-35(38)49-28/h3-6,12,19-21,40H,1-2,7-11,13-15H2,(H,41,51)(H,43,59)(H,44,60)(H,46,52)(H,47,53)(H,48,58)(H,54,55)(H,56,57)(H,62,63)(H4,36,37,39)(H3,38,42,49,50,61)/t19-,20-,21?/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 883.84 g/mol, XLogP of -5.20, 25 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[2-[[(2S)-1-[[2-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 137248864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).