(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H58N6O7S — CID 58821657

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821657) has the molecular formula C38H58N6O7S and a molecular weight of 742.98 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821657
• Molecular Formula: C38H58N6O7S
• Molecular Weight: 742.98 g/mol
• Exact Mass: 742.41
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C)S(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C38H58N6O7S/c1-36(2,3)27(20-43(9)52(50,51)37(4,5)6)41-35(49)42-29(24-17-22-12-10-11-13-23(22)18-24)34(48)44-19-25-28(38(25,7)8)30(44)33(47)40-26(16-21-14-15-21)31(45)32(39)46/h10-13,21,24-30H,14-20H2,1-9H3,(H2,39,46)(H,40,47)(H2,41,42,49)/t25-,26?,27+,28-,29-,30-/m0/s1
• InChIKey: FLKMJTWZTWILBI-QJLCYWBWSA-N
• XLogP: 2.37
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.98
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
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)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821657) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C)S(=O)(=O)C(C)(C)C.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FLKMJTWZTWILBI-QJLCYWBWSA-N. The full InChI is InChI=1S/C38H58N6O7S/c1-36(2,3)27(20-43(9)52(50,51)37(4,5)6)41-35(49)42-29(24-17-22-12-10-11-13-23(22)18-24)34(48)44-19-25-28(38(25,7)8)30(44)33(47)40-26(16-21-14-15-21)31(45)32(39)46/h10-13,21,24-30H,14-20H2,1-9H3,(H2,39,46)(H,40,47)(H2,41,42,49)/t25-,26?,27+,28-,29-,30-/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 742.98 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).