(2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C44H57N5O6S — CID 11411730

About (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11411730) has the molecular formula C44H57N5O6S and a molecular weight of 784.04 g/mol. Its IUPAC name is (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11411730
• Molecular Formula: C44H57N5O6S
• Molecular Weight: 784.04 g/mol
• Exact Mass: 783.40
• IUPAC Name: (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cccs3)C3(C)CCCCC3)C3Cc4ccccc4C3)[C@H](C(=O)NC(CC3CCC3)C(=O)C(=O)NC3CC3)C21
• InChI: InChI=1S/C44H57N5O6S/c1-43(2)30-24-49(35(33(30)43)39(52)46-31(21-25-11-9-12-25)36(50)40(53)45-29-16-17-29)42(55)34(28-22-26-13-5-6-14-27(26)23-28)47-41(54)37(44(3)18-7-4-8-19-44)48-38(51)32-15-10-20-56-32/h5-6,10,13-15,20,25,28-31,33-35,37H,4,7-9,11-12,16-19,21-24H2,1-3H3,(H,45,53)(H,46,52)(H,47,54)(H,48,51)/t30?,31?,33?,34-,35-,37+/m0/s1
• InChIKey: DQBKYFJGSLQCMH-DSPQLQNRSA-N
• XLogP: 4.72
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.04
LogP ≤ 5	4.72
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 (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11411730) is (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c3cccs3)C3(C)CCCCC3)C3Cc4ccccc4C3)[C@H](C(=O)NC(CC3CCC3)C(=O)C(=O)NC3CC3)C21.

What is the InChIKey of (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is DQBKYFJGSLQCMH-DSPQLQNRSA-N. The full InChI is InChI=1S/C44H57N5O6S/c1-43(2)30-24-49(35(33(30)43)39(52)46-31(21-25-11-9-12-25)36(50)40(53)45-29-16-17-29)42(55)34(28-22-26-13-5-6-14-27(26)23-28)47-41(54)37(44(3)18-7-4-8-19-44)48-38(51)32-15-10-20-56-32/h5-6,10,13-15,20,25,28-31,33-35,37H,4,7-9,11-12,16-19,21-24H2,1-3H3,(H,45,53)(H,46,52)(H,47,54)(H,48,51)/t30?,31?,33?,34-,35-,37+/m0/s1.

What are the key properties of (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 784.04 g/mol, XLogP of 4.72, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-2-(1-methylcyclohexyl)-2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11411730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).