(1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H60N6O4 — CID 143354952

About (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143354952) has the molecular formula C35H60N6O4 and a molecular weight of 628.90 g/mol. Its IUPAC name is (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143354952
• Molecular Formula: C35H60N6O4
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.47
• IUPAC Name: (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=C(NC(CCC(=O)N(C)C)C(C)(C)C)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(=C)N)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C35H60N6O4/c1-20(36)29(43)24(18-22-14-13-15-22)39-31(44)28-27-23(35(27,9)10)19-41(28)32(45)30(34(6,7)8)38-21(2)37-25(33(3,4)5)16-17-26(42)40(11)12/h22-25,27-28,30,37-38H,1-2,13-19,36H2,3-12H3,(H,39,44)/t23-,24?,25?,27-,28?,30?/m0/s1
• InChIKey: MAVSYKZRNUSHRK-RNSHHUTLSA-N
• XLogP: 3.53
• TPSA: 136.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143354952) is (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=C(NC(CCC(=O)N(C)C)C(C)(C)C)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(CC1CCC1)C(=O)C(=C)N)C2(C)C)C(C)(C)C.

What is the InChIKey of (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MAVSYKZRNUSHRK-RNSHHUTLSA-N. The full InChI is InChI=1S/C35H60N6O4/c1-20(36)29(43)24(18-22-14-13-15-22)39-31(44)28-27-23(35(27,9)10)19-41(28)32(45)30(34(6,7)8)38-21(2)37-25(33(3,4)5)16-17-26(42)40(11)12/h22-25,27-28,30,37-38H,1-2,13-19,36H2,3-12H3,(H,39,44)/t23-,24?,25?,27-,28?,30?/m0/s1.

What are the key properties of (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 628.90 g/mol, XLogP of 3.53, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-N-(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)-3-[2-[1-[[6-(dimethylamino)-2,2-dimethyl-6-oxohexan-3-yl]amino]ethenylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143354952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).