2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane

C45H78N12O10 — CID 136658876

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane (PubChem CID 136658876) has the molecular formula C45H78N12O10 and a molecular weight of 947.19 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane
• PubChem CID: 136658876
• Molecular Formula: C45H78N12O10
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.60
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane
• SMILES: CC.CC.CC.CC.CC.CCNC(=O)CC(NC(=O)C(CC(=O)NCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)NC)C(C)=O
• InChI: InChI=1S/C35H48N12O10.5C2H6/c1-4-38-27(50)15-24(19(2)48)45-32(53)25(37-3)16-28(51)40-12-14-57-13-11-39-26(49)10-9-23(34(55)56)44-31(52)20-5-7-21(8-6-20)41-17-22-18-42-30-29(43-22)33(54)47-35(36)46-30;5*1-2/h5-8,18,23-25,37,41H,4,9-17H2,1-3H3,(H,38,50)(H,39,49)(H,40,51)(H,44,52)(H,45,53)(H,55,56)(H3,36,42,46,47,54);5*1-2H3
• InChIKey: RLRTWCONACXKKZ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 330.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane (CID 136658876) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane is CC.CC.CC.CC.CC.CCNC(=O)CC(NC(=O)C(CC(=O)NCCOCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)NC)C(C)=O.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane?

The InChIKey is RLRTWCONACXKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N12O10.5C2H6/c1-4-38-27(50)15-24(19(2)48)45-32(53)25(37-3)16-28(51)40-12-14-57-13-11-39-26(49)10-9-23(34(55)56)44-31(52)20-5-7-21(8-6-20)41-17-22-18-42-30-29(43-22)33(54)47-35(36)46-30;5*1-2/h5-8,18,23-25,37,41H,4,9-17H2,1-3H3,(H,38,50)(H,39,49)(H,40,51)(H,44,52)(H,45,53)(H,55,56)(H3,36,42,46,47,54);5*1-2H3.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane has a molecular weight of 947.19 g/mol, XLogP of 2.83, 24 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[4-[[1-(ethylamino)-1,4-dioxopentan-3-yl]amino]-3-(methylamino)-4-oxobutanoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid;ethane is sourced from PubChem (CID 136658876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).