(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H60N6O6 — CID 91228649

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 91228649) has the molecular formula C40H60N6O6 and a molecular weight of 720.96 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 91228649
• Molecular Formula: C40H60N6O6
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.46
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1cc3ccccc3c1O)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC
• InChI: InChI=1S/C40H60N6O6/c1-8-10-20-28(33(47)35(49)41-9-2)42-34(48)32-30-27(40(30,6)7)22-46(32)37(51)31(24-16-12-11-13-17-24)44-38(52)43-29(39(3,4)5)23-45-21-25-18-14-15-19-26(25)36(45)50/h14-15,18-19,21,24,27-32,50H,8-13,16-17,20,22-23H2,1-7H3,(H,41,49)(H,42,48)(H2,43,44,52)/t27-,28?,29+,30-,31-,32-/m0/s1
• InChIKey: JQPUMWPZZLISFZ-ZXVFQDIOSA-N
• XLogP: 4.87
• TPSA: 161.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 91228649) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-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-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1cc3ccccc3c1O)C(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCC.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JQPUMWPZZLISFZ-ZXVFQDIOSA-N. The full InChI is InChI=1S/C40H60N6O6/c1-8-10-20-28(33(47)35(49)41-9-2)42-34(48)32-30-27(40(30,6)7)22-46(32)37(51)31(24-16-12-11-13-17-24)44-38(52)43-29(39(3,4)5)23-45-21-25-18-14-15-19-26(25)36(45)50/h14-15,18-19,21,24,27-32,50H,8-13,16-17,20,22-23H2,1-7H3,(H,41,49)(H,42,48)(H2,43,44,52)/t27-,28?,29+,30-,31-,32-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 720.96 g/mol, XLogP of 4.87, 14 rotatable bonds, 5 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-hydroxyisoindol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 91228649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).