N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide

C37H54N6O6S — CID 11411472

About N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide

N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide (PubChem CID 11411472) has the molecular formula C37H54N6O6S and a molecular weight of 710.94 g/mol. Its IUPAC name is N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 11411472
• Molecular Formula: C37H54N6O6S
• Molecular Weight: 710.94 g/mol
• Exact Mass: 710.38
• IUPAC Name: N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccs1)C1(C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H54N6O6S/c1-8-16-38-30(46)26(44)23(19-21-12-13-21)40-29(45)25-24-22(36(24,5)6)20-43(25)34(49)28(35(2,3)4)42-31(47)27(37(7)14-10-9-11-15-37)41-32(48)33-39-17-18-50-33/h8,17-18,21-25,27-28H,1,9-16,19-20H2,2-7H3,(H,38,46)(H,40,45)(H,41,48)(H,42,47)/t22?,23?,24?,25-,27+,28+/m0/s1
• InChIKey: XRVMHKXYJWEHJW-KNEUKDRASA-N
• XLogP: 3.38
• TPSA: 166.67 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	710.94
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide (CID 11411472) is N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1nccs1)C1(C)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide?

The InChIKey is XRVMHKXYJWEHJW-KNEUKDRASA-N. The full InChI is InChI=1S/C37H54N6O6S/c1-8-16-38-30(46)26(44)23(19-21-12-13-21)40-29(45)25-24-22(36(24,5)6)20-43(25)34(49)28(35(2,3)4)42-31(47)27(37(7)14-10-9-11-15-37)41-32(48)33-39-17-18-50-33/h8,17-18,21-25,27-28H,1,9-16,19-20H2,2-7H3,(H,38,46)(H,40,45)(H,41,48)(H,42,47)/t22?,23?,24?,25-,27+,28+/m0/s1.

What are the key properties of N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide?

N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 710.94 g/mol, XLogP of 3.38, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[[(2S)-1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 11411472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).