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

C40H60N6O7S — CID 58821917

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

(1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821917) has the molecular formula C40H60N6O7S and a molecular weight of 769.02 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821917
• Molecular Formula: C40H60N6O7S
• Molecular Weight: 769.02 g/mol
• Exact Mass: 768.42
• IUPAC Name: (1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCN(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(=O)NC1CC1)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C)S(=O)(=O)CC
• InChI: InChI=1S/C40H60N6O7S/c1-8-45(54(52,53)9-2)22-30(39(3,4)5)43-38(51)44-32(26-19-24-12-10-11-13-25(24)20-26)37(50)46-21-28-31(40(28,6)7)33(46)35(48)42-29(18-23-14-15-23)34(47)36(49)41-27-16-17-27/h10-13,23,26-33H,8-9,14-22H2,1-7H3,(H,41,49)(H,42,48)(H2,43,44,51)/t28-,29?,30+,31-,32-,33-/m0/s1
• InChIKey: NOJUJSVTCJETBH-ZJYGAKQKSA-N
• XLogP: 2.77
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.02
LogP ≤ 5	2.77
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-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821917) is (1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCN(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(=O)NC1CC1)C2(C)C)C1Cc2ccccc2C1)C(C)(C)C)S(=O)(=O)CC.

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

The InChIKey is NOJUJSVTCJETBH-ZJYGAKQKSA-N. The full InChI is InChI=1S/C40H60N6O7S/c1-8-45(54(52,53)9-2)22-30(39(3,4)5)43-38(51)44-32(26-19-24-12-10-11-13-25(24)20-26)37(50)46-21-28-31(40(28,6)7)33(46)35(48)42-29(18-23-14-15-23)34(47)36(49)41-27-16-17-27/h10-13,23,26-33H,8-9,14-22H2,1-7H3,(H,41,49)(H,42,48)(H2,43,44,51)/t28-,29?,30+,31-,32-,33-/m0/s1.

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

(1R,2S,5S)-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 769.02 g/mol, XLogP of 2.77, 16 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-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-1-[ethyl(ethylsulfonyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).