(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H51N5O6 — CID 89043246

About (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89043246) has the molecular formula C38H51N5O6 and a molecular weight of 673.86 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89043246
• Molecular Formula: C38H51N5O6
• Molecular Weight: 673.86 g/mol
• Exact Mass: 673.38
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccccc1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C38H51N5O6/c1-8-16-26(31(45)34(47)39-21-9-2)40-33(46)29-27-25(38(27,6)7)22-43(29)35(48)32(37(3,4)5)42-36(49)41-28(23-17-12-10-13-18-23)30(44)24-19-14-11-15-20-24/h1,9,11,14-15,19-20,23,25-29,32H,2,10,12-13,16-18,21-22H2,3-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26?,27-,28-,29-,32+/m0/s1
• InChIKey: YOUGKKGFQYJBIK-QYGNENKYSA-N
• XLogP: 3.39
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.86
LogP ≤ 5	3.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89043246) is (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)c1ccccc1)C1CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NCC=C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YOUGKKGFQYJBIK-QYGNENKYSA-N. The full InChI is InChI=1S/C38H51N5O6/c1-8-16-26(31(45)34(47)39-21-9-2)40-33(46)29-27-25(38(27,6)7)22-43(29)35(48)32(37(3,4)5)42-36(49)41-28(23-17-12-10-13-18-23)30(44)24-19-14-11-15-20-24/h1,9,11,14-15,19-20,23,25-29,32H,2,10,12-13,16-18,21-22H2,3-7H3,(H,39,47)(H,40,46)(H2,41,42,49)/t25-,26?,27-,28-,29-,32+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 673.86 g/mol, XLogP of 3.39, 13 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)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hex-5-yn-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89043246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).