(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C37H55N5O7 — CID 10349604

About (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 10349604) has the molecular formula C37H55N5O7 and a molecular weight of 681.88 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• PubChem CID: 10349604
• Molecular Formula: C37H55N5O7
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.41
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccoc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C37H55N5O7/c1-5-11-26(30(43)35(47)38-25-16-17-25)39-33(45)28-20-23-14-9-10-15-27(23)42(28)36(48)31(37(2,3)4)41-34(46)29(22-12-7-6-8-13-22)40-32(44)24-18-19-49-21-24/h18-19,21-23,25-29,31H,5-17,20H2,1-4H3,(H,38,47)(H,39,45)(H,40,44)(H,41,46)/t23?,26-,27?,28-,29-,31+/m0/s1
• InChIKey: VCJBDQOXCZMHKX-DVPZOLQISA-N
• XLogP: 3.78
• TPSA: 166.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	3.78
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)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 10349604) is (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccoc1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The InChIKey is VCJBDQOXCZMHKX-DVPZOLQISA-N. The full InChI is InChI=1S/C37H55N5O7/c1-5-11-26(30(43)35(47)38-25-16-17-25)39-33(45)28-20-23-14-9-10-15-27(23)42(28)36(48)31(37(2,3)4)41-34(46)29(22-12-7-6-8-13-22)40-32(44)24-18-19-49-21-24/h18-19,21-23,25-29,31H,5-17,20H2,1-4H3,(H,38,47)(H,39,45)(H,40,44)(H,41,46)/t23?,26-,27?,28-,29-,31+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 681.88 g/mol, XLogP of 3.78, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(furan-3-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 10349604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).