(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide

C40H48N10O7 — CID 90671913

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide (PubChem CID 90671913) has the molecular formula C40H48N10O7 and a molecular weight of 780.89 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
• PubChem CID: 90671913
• Molecular Formula: C40H48N10O7
• Molecular Weight: 780.89 g/mol
• Exact Mass: 780.37
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
• SMILES: COc1ccc(CCNC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C40H48N10O7/c1-50(23-27-22-45-37-35(46-27)36(41)48-40(42)49-37)28-10-8-26(9-11-28)38(52)47-29(39(53)44-19-17-25-7-14-31(55-3)33(21-25)57-5)12-15-34(51)43-18-16-24-6-13-30(54-2)32(20-24)56-4/h6-11,13-14,20-22,29H,12,15-19,23H2,1-5H3,(H,43,51)(H,44,53)(H,47,52)(H4,41,42,45,48,49)/t29-/m0/s1
• InChIKey: PSJWMRSVMCHXTJ-LJAQVGFWSA-N
• XLogP: 2.85
• TPSA: 231.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.89
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide (CID 90671913) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide.

What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide is COc1ccc(CCNC(=O)CC[C@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?

The InChIKey is PSJWMRSVMCHXTJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C40H48N10O7/c1-50(23-27-22-45-37-35(46-27)36(41)48-40(42)49-37)28-10-8-26(9-11-28)38(52)47-29(39(53)44-19-17-25-7-14-31(55-3)33(21-25)57-5)12-15-34(51)43-18-16-24-6-13-30(54-2)32(20-24)56-4/h6-11,13-14,20-22,29H,12,15-19,23H2,1-5H3,(H,43,51)(H,44,53)(H,47,52)(H4,41,42,45,48,49)/t29-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide?

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide has a molecular weight of 780.89 g/mol, XLogP of 2.85, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-N,N'-bis[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide is sourced from PubChem (CID 90671913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).