[4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane

C42H78N6O8 — CID 176693384

About [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane

[4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane (PubChem CID 176693384) has the molecular formula C42H78N6O8 and a molecular weight of 795.12 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane
• PubChem CID: 176693384
• Molecular Formula: C42H78N6O8
• Molecular Weight: 795.12 g/mol
• Exact Mass: 794.59
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane
• SMILES: CC.CC.CCC.CCC(C)C(=O)CN(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCC(C)(C)OCCC(C)(C)C)cc1
• InChI: InChI=1S/C35H58N6O8.C3H8.2C2H6/c1-9-24(2)28(42)22-41(8)33(47)48-23-25-12-14-26(15-13-25)39-31(45)27(11-10-19-37-32(36)46)40-30(44)21-38-29(43)16-17-35(6,7)49-20-18-34(3,4)5;1-3-2;2*1-2/h12-15,24,27H,9-11,16-23H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H3,36,37,46);3H2,1-2H3;2*1-2H3
• InChIKey: VUKTURJQUHAVAK-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 198.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.12
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane (CID 176693384) is [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane is CC.CC.CCC.CCC(C)C(=O)CN(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCC(C)(C)OCCC(C)(C)C)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane?

The InChIKey is VUKTURJQUHAVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N6O8.C3H8.2C2H6/c1-9-24(2)28(42)22-41(8)33(47)48-23-25-12-14-26(15-13-25)39-31(45)27(11-10-19-37-32(36)46)40-30(44)21-38-29(43)16-17-35(6,7)49-20-18-34(3,4)5;1-3-2;2*1-2/h12-15,24,27H,9-11,16-23H2,1-8H3,(H,38,43)(H,39,45)(H,40,44)(H3,36,37,46);3H2,1-2H3;2*1-2H3.

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane?

[4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane has a molecular weight of 795.12 g/mol, XLogP of 7.34, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane is sourced from PubChem (CID 176693384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).