(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H63N7O7S — CID 58800001

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58800001) has the molecular formula C37H63N7O7S and a molecular weight of 750.02 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58800001
• Molecular Formula: C37H63N7O7S
• Molecular Weight: 750.02 g/mol
• Exact Mass: 749.45
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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](CN1CCN(C(C)C)S1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C37H63N7O7S/c1-10-15-26(31(45)33(47)38-18-11-2)39-32(46)30-28-25(37(28,8)9)21-43(30)34(48)29(24-16-13-12-14-17-24)41-35(49)40-27(36(5,6)7)22-42-19-20-44(23(3)4)52(42,50)51/h11,23-30H,2,10,12-22H2,1,3-9H3,(H,38,47)(H,39,46)(H2,40,41,49)/t25-,26?,27+,28-,29-,30-/m0/s1
• InChIKey: NNCNOBKEWRVIOU-QJLCYWBWSA-N
• XLogP: 2.56
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.02
LogP ≤ 5	2.56
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 (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58800001) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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](CN1CCN(C(C)C)S1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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 NNCNOBKEWRVIOU-QJLCYWBWSA-N. The full InChI is InChI=1S/C37H63N7O7S/c1-10-15-26(31(45)33(47)38-18-11-2)39-32(46)30-28-25(37(28,8)9)21-43(30)34(48)29(24-16-13-12-14-17-24)41-35(49)40-27(36(5,6)7)22-42-19-20-44(23(3)4)52(42,50)51/h11,23-30H,2,10,12-22H2,1,3-9H3,(H,38,47)(H,39,46)(H2,40,41,49)/t25-,26?,27+,28-,29-,30-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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 750.02 g/mol, XLogP of 2.56, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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 58800001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).