N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide

C33H53Cl2N5O7S — CID 91484749

About N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide

N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide (PubChem CID 91484749) has the molecular formula C33H53Cl2N5O7S and a molecular weight of 734.79 g/mol. Its IUPAC name is N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide
• PubChem CID: 91484749
• Molecular Formula: C33H53Cl2N5O7S
• Molecular Weight: 734.79 g/mol
• Exact Mass: 733.30
• IUPAC Name: N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide
• SMILES: CCCCC(NC(O)C1C2C(CN1C(=O)C(NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C33H53Cl2N5O7S/c1-5-6-11-21(25(41)28(43)36-19-13-14-19)37-27(42)24-23-20(33(23,34)35)18-40(24)29(44)26(31(2,3)4)38-30(45)39-32(15-8-7-9-16-32)22-12-10-17-48(22,46)47/h19-24,26-27,37,42H,5-18H2,1-4H3,(H,36,43)(H2,38,39,45)
• InChIKey: TWRSXUMMQJWEBL-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.79
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide?

The IUPAC name of N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide (CID 91484749) is N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide.

What is the SMILES notation for N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide?

The canonical SMILES for N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide is CCCCC(NC(O)C1C2C(CN1C(=O)C(NC(=O)NC1(C3CCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(Cl)Cl)C(=O)C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide?

The InChIKey is TWRSXUMMQJWEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53Cl2N5O7S/c1-5-6-11-21(25(41)28(43)36-19-13-14-19)37-27(42)24-23-20(33(23,34)35)18-40(24)29(44)26(31(2,3)4)38-30(45)39-32(15-8-7-9-16-32)22-12-10-17-48(22,46)47/h19-24,26-27,37,42H,5-18H2,1-4H3,(H,36,43)(H2,38,39,45).

What are the key properties of N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide?

N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide has a molecular weight of 734.79 g/mol, XLogP of 2.93, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[[[6,6-dichloro-3-[2-[[1-(1,1-dioxothiolan-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-2-oxoheptanamide is sourced from PubChem (CID 91484749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).