(1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H62N6O7 — CID 59248090

About (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 59248090) has the molecular formula C40H62N6O7 and a molecular weight of 738.97 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 59248090
• Molecular Formula: C40H62N6O7
• Molecular Weight: 738.97 g/mol
• Exact Mass: 738.47
• IUPAC Name: (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC2(C(=O)C(=O)NC4CC4)CC2CC2CC2)C3(C)C)C(C)(C)C)C(C)(C)C)C(=O)C1
• InChI: InChI=1S/C40H62N6O7/c1-36(2,3)25(20-45-26(47)17-38(7,8)18-27(45)48)42-35(53)43-30(37(4,5)6)34(52)46-19-24-28(39(24,9)10)29(46)32(50)44-40(16-22(40)15-21-11-12-21)31(49)33(51)41-23-13-14-23/h21-25,28-30H,11-20H2,1-10H3,(H,41,51)(H,44,50)(H2,42,43,53)/t22?,24-,25+,28-,29-,30+,40?/m0/s1
• InChIKey: PWJINOWCHGDUKM-URUUISRTSA-N
• XLogP: 3.30
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.97
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 59248090) is (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)CC(=O)N(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC2(C(=O)C(=O)NC4CC4)CC2CC2CC2)C3(C)C)C(C)(C)C)C(C)(C)C)C(=O)C1.

What is the InChIKey of (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is PWJINOWCHGDUKM-URUUISRTSA-N. The full InChI is InChI=1S/C40H62N6O7/c1-36(2,3)25(20-45-26(47)17-38(7,8)18-27(45)48)42-35(53)43-30(37(4,5)6)34(52)46-19-24-28(39(24,9)10)29(46)32(50)44-40(16-22(40)15-21-11-12-21)31(49)33(51)41-23-13-14-23/h21-25,28-30H,11-20H2,1-10H3,(H,41,51)(H,44,50)(H2,42,43,53)/t22?,24-,25+,28-,29-,30+,40?/m0/s1.

What are the key properties of (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 738.97 g/mol, XLogP of 3.30, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[1-[2-(cyclopropylamino)-2-oxoacetyl]-2-(cyclopropylmethyl)cyclopropyl]-3-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 59248090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).