(1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H50N6O7 — CID 143354518

About (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143354518) has the molecular formula C35H50N6O7 and a molecular weight of 666.82 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143354518
• Molecular Formula: C35H50N6O7
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.37
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(CC)(CN1C(=O)c3ccccc3C1=O)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H50N6O7/c1-10-35(19(3)4,18-41-29(45)20-14-12-13-15-21(20)30(41)46)39-32(48)38-26(33(5,6)7)31(47)40-17-22-24(34(22,8)9)25(40)28(44)37-16-23(42)27(43)36-11-2/h12-15,19,22,24-26H,10-11,16-18H2,1-9H3,(H,36,43)(H,37,44)(H2,38,39,48)/t22-,24-,25-,26+,35?/m0/s1
• InChIKey: RNSUJFWSHCBKNZ-OERQIWKXSA-N
• XLogP: 2.11
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	2.11
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)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143354518) is (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCNC(=O)C(=O)CNC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(CC)(CN1C(=O)c3ccccc3C1=O)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is RNSUJFWSHCBKNZ-OERQIWKXSA-N. The full InChI is InChI=1S/C35H50N6O7/c1-10-35(19(3)4,18-41-29(45)20-14-12-13-15-21(20)30(41)46)39-32(48)38-26(33(5,6)7)31(47)40-17-22-24(34(22,8)9)25(40)28(44)37-16-23(42)27(43)36-11-2/h12-15,19,22,24-26H,10-11,16-18H2,1-9H3,(H,36,43)(H,37,44)(H2,38,39,48)/t22-,24-,25-,26+,35?/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 666.82 g/mol, XLogP of 2.11, 12 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-[[3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylpentan-3-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[3-(ethylamino)-2,3-dioxopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143354518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).