(1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

C34H52N6O5S — CID 143102366

About (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 143102366) has the molecular formula C34H52N6O5S and a molecular weight of 656.89 g/mol. Its IUPAC name is (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 143102366
• Molecular Formula: C34H52N6O5S
• Molecular Weight: 656.89 g/mol
• Exact Mass: 656.37
• IUPAC Name: (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(Cc2nccs2)CCCCC1)C(=O)N1C[C@H]2[C@H](CC2(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C34H52N6O5S/c1-32(2,3)27(38-31(45)39-34(12-7-6-8-13-34)18-24-36-14-15-46-24)30(44)40-19-22-21(17-33(22,4)5)25(40)29(43)37-23(26(41)28(35)42)16-20-10-9-11-20/h14-15,20-23,25,27H,6-13,16-19H2,1-5H3,(H2,35,42)(H,37,43)(H2,38,39,45)/t21-,22-,23?,25-,27+/m0/s1
• InChIKey: CHHKYKZOXKBVCP-CMMWBXIRSA-N
• XLogP: 3.70
• TPSA: 163.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.89
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 143102366) is (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(Cc2nccs2)CCCCC1)C(=O)N1C[C@H]2[C@H](CC2(C)C)[C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is CHHKYKZOXKBVCP-CMMWBXIRSA-N. The full InChI is InChI=1S/C34H52N6O5S/c1-32(2,3)27(38-31(45)39-34(12-7-6-8-13-34)18-24-36-14-15-46-24)30(44)40-19-22-21(17-33(22,4)5)25(40)29(43)37-23(26(41)28(35)42)16-20-10-9-11-20/h14-15,20-23,25,27H,6-13,16-19H2,1-5H3,(H2,35,42)(H,37,43)(H2,38,39,45)/t21-,22-,23?,25-,27+/m0/s1.

What are the key properties of (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

(1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 656.89 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 143102366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).