(1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

C35H51F3N6O5S — CID 143101592

About (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 143101592) has the molecular formula C35H51F3N6O5S and a molecular weight of 724.89 g/mol. Its IUPAC name is (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 143101592
• Molecular Formula: C35H51F3N6O5S
• Molecular Weight: 724.89 g/mol
• Exact Mass: 724.36
• IUPAC Name: (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@H]2CC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(Cc2nccs2)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H51F3N6O5S/c1-7-15-40-29(47)26(45)23(11-14-35(36,37)38)41-28(46)25-21-18-33(5,6)22(21)20-44(25)30(48)27(32(2,3)4)42-31(49)43-34(12-9-8-10-13-34)19-24-39-16-17-50-24/h7,16-17,21-23,25,27H,1,8-15,18-20H2,2-6H3,(H,40,47)(H,41,46)(H2,42,43,49)/t21-,22-,23?,25-,27+/m0/s1
• InChIKey: YUWPTTRBBCINDO-CMMWBXIRSA-N
• XLogP: 4.67
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.89
LogP ≤ 5	4.67
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 (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 143101592) is (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@H]2CC(C)(C)[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(Cc2nccs2)CCCCC1)C(C)(C)C.

What is the InChIKey of (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is YUWPTTRBBCINDO-CMMWBXIRSA-N. The full InChI is InChI=1S/C35H51F3N6O5S/c1-7-15-40-29(47)26(45)23(11-14-35(36,37)38)41-28(46)25-21-18-33(5,6)22(21)20-44(25)30(48)27(32(2,3)4)42-31(49)43-34(12-9-8-10-13-34)19-24-39-16-17-50-24/h7,16-17,21-23,25,27H,1,8-15,18-20H2,2-6H3,(H,40,47)(H,41,46)(H2,42,43,49)/t21-,22-,23?,25-,27+/m0/s1.

What are the key properties of (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

(1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 724.89 g/mol, XLogP of 4.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[1-(1,3-thiazol-2-ylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 143101592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).