N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide

C30H42N6O8 — CID 163845812

About N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide

N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide (PubChem CID 163845812) has the molecular formula C30H42N6O8 and a molecular weight of 614.70 g/mol. Its IUPAC name is N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide.

Molecular Properties

• Compound Name: N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide
• PubChem CID: 163845812
• Molecular Formula: C30H42N6O8
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.31
• IUPAC Name: N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide
• SMILES: CCC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)CCN1C(=O)C=CC1=O)C(N)=O
• InChI: InChI=1S/C30H42N6O8/c1-2-21(28(31)42)10-11-24(38)32-15-6-7-16-33-29(43)22(18-20-8-4-3-5-9-20)35-30(44)23(19-37)34-25(39)14-17-36-26(40)12-13-27(36)41/h3-5,8-9,12-13,21-23,37H,2,6-7,10-11,14-19H2,1H3,(H2,31,42)(H,32,38)(H,33,43)(H,34,39)(H,35,44)
• InChIKey: RKNWLVGNXRWFOR-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 217.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

The IUPAC name of N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide (CID 163845812) is N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide.

What is the SMILES notation for N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

The canonical SMILES for N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide is CCC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(CO)NC(=O)CCN1C(=O)C=CC1=O)C(N)=O.

What is the InChIKey of N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

The InChIKey is RKNWLVGNXRWFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O8/c1-2-21(28(31)42)10-11-24(38)32-15-6-7-16-33-29(43)22(18-20-8-4-3-5-9-20)35-30(44)23(19-37)34-25(39)14-17-36-26(40)12-13-27(36)41/h3-5,8-9,12-13,21-23,37H,2,6-7,10-11,14-19H2,1H3,(H2,31,42)(H,32,38)(H,33,43)(H,34,39)(H,35,44).

What are the key properties of N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide?

N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide has a molecular weight of 614.70 g/mol, XLogP of -1.19, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butyl]-2-ethylpentanediamide is sourced from PubChem (CID 163845812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).