N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane

C49H69N7O4 — CID 145185907

About N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane

N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane (PubChem CID 145185907) has the molecular formula C49H69N7O4 and a molecular weight of 820.14 g/mol. Its IUPAC name is N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane
• PubChem CID: 145185907
• Molecular Formula: C49H69N7O4
• Molecular Weight: 820.14 g/mol
• Exact Mass: 819.54
• IUPAC Name: N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane
• SMILES: C=C(NC(Cc1ccccc1)C(=O)NC1(C(=O)NC(CCCCN)C(=O)N2C3CC2CN(CC(=O)CCc2ccccc2)C3)CCCCC1)C(N)Cc1ccccc1.CC
• InChI: InChI=1S/C47H63N7O4.C2H6/c1-34(41(49)28-36-18-8-3-9-19-36)50-43(29-37-20-10-4-11-21-37)44(56)52-47(25-13-5-14-26-47)46(58)51-42(22-12-15-27-48)45(57)54-38-30-39(54)32-53(31-38)33-40(55)24-23-35-16-6-2-7-17-35;1-2/h2-4,6-11,16-21,38-39,41-43,50H,1,5,12-15,22-33,48-49H2,(H,51,58)(H,52,56);1-2H3
• InChIKey: IBSOJXUXTUZSDJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 162.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.14
LogP ≤ 5	5.22
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 N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane?

The IUPAC name of N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane (CID 145185907) is N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane.

What is the SMILES notation for N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane?

The canonical SMILES for N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane is C=C(NC(Cc1ccccc1)C(=O)NC1(C(=O)NC(CCCCN)C(=O)N2C3CC2CN(CC(=O)CCc2ccccc2)C3)CCCCC1)C(N)Cc1ccccc1.CC.

What is the InChIKey of N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane?

The InChIKey is IBSOJXUXTUZSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N7O4.C2H6/c1-34(41(49)28-36-18-8-3-9-19-36)50-43(29-37-20-10-4-11-21-37)44(56)52-47(25-13-5-14-26-47)46(58)51-42(22-12-15-27-48)45(57)54-38-30-39(54)32-53(31-38)33-40(55)24-23-35-16-6-2-7-17-35;1-2/h2-4,6-11,16-21,38-39,41-43,50H,1,5,12-15,22-33,48-49H2,(H,51,58)(H,52,56);1-2H3.

What are the key properties of N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane?

N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane has a molecular weight of 820.14 g/mol, XLogP of 5.22, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-oxo-1-[3-(2-oxo-4-phenylbutyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]hexan-2-yl]-1-[[2-[(3-amino-4-phenylbut-1-en-2-yl)amino]-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;ethane is sourced from PubChem (CID 145185907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).