(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H54F3N5O6 — CID 58789735

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58789735) has the molecular formula C38H54F3N5O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58789735
• Molecular Formula: C38H54F3N5O6
• Molecular Weight: 733.87 g/mol
• Exact Mass: 733.40
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(C)OCc1ccccc1)C1(C(F)(F)F)CC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H54F3N5O6/c1-9-14-25(28(47)32(49)42-19-10-2)43-31(48)27-26-24(36(26,7)8)20-46(27)33(50)30(35(4,5)6)45-34(51)44-29(37(17-18-37)38(39,40)41)22(3)52-21-23-15-12-11-13-16-23/h10-13,15-16,22,24-27,29-30H,2,9,14,17-21H2,1,3-8H3,(H,42,49)(H,43,48)(H2,44,45,51)/t22?,24-,25?,26-,27-,29+,30+/m0/s1
• InChIKey: LKNIRNYZHXVATQ-BWQDQMLQSA-N
• XLogP: 4.66
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.87
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58789735) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(C)OCc1ccccc1)C1(C(F)(F)F)CC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LKNIRNYZHXVATQ-BWQDQMLQSA-N. The full InChI is InChI=1S/C38H54F3N5O6/c1-9-14-25(28(47)32(49)42-19-10-2)43-31(48)27-26-24(36(26,7)8)20-46(27)33(50)30(35(4,5)6)45-34(51)44-29(37(17-18-37)38(39,40)41)22(3)52-21-23-15-12-11-13-16-23/h10-13,15-16,22,24-27,29-30H,2,9,14,17-21H2,1,3-8H3,(H,42,49)(H,43,48)(H2,44,45,51)/t22?,24-,25?,26-,27-,29+,30+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 733.87 g/mol, XLogP of 4.66, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(1S)-2-phenylmethoxy-1-[1-(trifluoromethyl)cyclopropyl]propyl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58789735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).