diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate

C38H52N10O11 — CID 90675124

About diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate

diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 90675124) has the molecular formula C38H52N10O11 and a molecular weight of 824.89 g/mol. Its IUPAC name is diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 90675124
• Molecular Formula: C38H52N10O11
• Molecular Weight: 824.89 g/mol
• Exact Mass: 824.38
• IUPAC Name: diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C38H52N10O11/c1-6-56-29(50)18-15-26(36(54)58-8-3)43-28(49)17-14-25(35(53)45-27(37(55)59-9-4)16-19-30(51)57-7-2)44-34(52)22-10-12-24(13-11-22)48(5)21-23-20-41-33-31(42-23)32(39)46-38(40)47-33/h10-13,20,25-27H,6-9,14-19,21H2,1-5H3,(H,43,49)(H,44,52)(H,45,53)(H4,39,40,41,46,47)/t25-,26+,27+/m1/s1
• InChIKey: PAXCXBHMPDXVBU-PVHODMMVSA-N
• XLogP: 0.88
• TPSA: 299.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.89
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate (CID 90675124) is diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is PAXCXBHMPDXVBU-PVHODMMVSA-N. The full InChI is InChI=1S/C38H52N10O11/c1-6-56-29(50)18-15-26(36(54)58-8-3)43-28(49)17-14-25(35(53)45-27(37(55)59-9-4)16-19-30(51)57-7-2)44-34(52)22-10-12-24(13-11-22)48(5)21-23-20-41-33-31(42-23)32(39)46-38(40)47-33/h10-13,20,25-27H,6-9,14-19,21H2,1-5H3,(H,43,49)(H,44,52)(H,45,53)(H4,39,40,41,46,47)/t25-,26+,27+/m1/s1.

What are the key properties of diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate?

diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 824.89 g/mol, XLogP of 0.88, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 90675124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).