N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide

C34H55N5O7S — CID 123223593

About N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide (PubChem CID 123223593) has the molecular formula C34H55N5O7S and a molecular weight of 677.91 g/mol. Its IUPAC name is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide
• PubChem CID: 123223593
• Molecular Formula: C34H55N5O7S
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.38
• IUPAC Name: N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1N(C(=O)C(NC(=O)NC2(C3CCCCS3(=O)=O)CCCCC2)C(C)(C)C)CC1(C)C
• InChI: InChI=1S/C34H55N5O7S/c1-7-18-35-28(41)25(40)23(20-22-14-15-22)36-29(42)27-33(5,6)21-39(27)30(43)26(32(2,3)4)37-31(44)38-34(16-10-8-11-17-34)24-13-9-12-19-47(24,45)46/h7,22-24,26-27H,1,8-21H2,2-6H3,(H,35,41)(H,36,42)(H2,37,38,44)
• InChIKey: BVUKGNAZTKVFPC-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide?

The IUPAC name of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide (CID 123223593) is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide.

What is the SMILES notation for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide?

The canonical SMILES for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1N(C(=O)C(NC(=O)NC2(C3CCCCS3(=O)=O)CCCCC2)C(C)(C)C)CC1(C)C.

What is the InChIKey of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide?

The InChIKey is BVUKGNAZTKVFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N5O7S/c1-7-18-35-28(41)25(40)23(20-22-14-15-22)36-29(42)27-33(5,6)21-39(27)30(43)26(32(2,3)4)37-31(44)38-34(16-10-8-11-17-34)24-13-9-12-19-47(24,45)46/h7,22-24,26-27H,1,8-21H2,2-6H3,(H,35,41)(H,36,42)(H2,37,38,44).

What are the key properties of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide?

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide has a molecular weight of 677.91 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3-dimethylazetidine-2-carboxamide is sourced from PubChem (CID 123223593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).