N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H59N5O7S — CID 123741808

About N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 123741808) has the molecular formula C37H59N5O7S and a molecular weight of 717.97 g/mol. Its IUPAC name is N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 123741808
• Molecular Formula: C37H59N5O7S
• Molecular Weight: 717.97 g/mol
• Exact Mass: 717.41
• IUPAC Name: N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNCC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(C3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H59N5O7S/c1-7-18-38-21-26(43)30(44)25(20-23-14-15-23)39-32(45)29-28-24(36(28,5)6)22-42(29)33(46)31(35(2,3)4)40-34(47)41-37(16-10-8-11-17-37)27-13-9-12-19-50(27,48)49/h7,23-25,27-29,31,38H,1,8-22H2,2-6H3,(H,39,45)(H2,40,41,47)
• InChIKey: IJDJTVMFDWFNSG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.97
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 123741808) is N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNCC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(C3CCCCS3(=O)=O)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IJDJTVMFDWFNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N5O7S/c1-7-18-38-21-26(43)30(44)25(20-23-14-15-23)39-32(45)29-28-24(36(28,5)6)22-42(29)33(46)31(35(2,3)4)40-34(47)41-37(16-10-8-11-17-37)27-13-9-12-19-50(27,48)49/h7,23-25,27-29,31,38H,1,8-22H2,2-6H3,(H,39,45)(H2,40,41,47).

What are the key properties of N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 717.97 g/mol, XLogP of 3.05, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopropyl-3,4-dioxo-5-(prop-2-enylamino)pentan-2-yl]-3-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 123741808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).