1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C44H64N6O7 — CID 143089496

About 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 143089496) has the molecular formula C44H64N6O7 and a molecular weight of 789.03 g/mol. Its IUPAC name is 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• PubChem CID: 143089496
• Molecular Formula: C44H64N6O7
• Molecular Weight: 789.03 g/mol
• Exact Mass: 788.48
• IUPAC Name: 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• SMILES: C/C=C\N=C\C(C(=O)NC(C(=O)N[C@H](C(=O)N1C(C(=O)N[C@@H](CCC)C(=O)C(=O)NOc2ccccc2)CC2CCCCC21)C(C)(C)C)C1CCCCC1)=C(C)C
• InChI: InChI=1S/C44H64N6O7/c1-8-18-33(37(51)42(55)49-57-31-22-14-11-15-23-31)46-40(53)35-26-30-21-16-17-24-34(30)50(35)43(56)38(44(5,6)7)48-41(54)36(29-19-12-10-13-20-29)47-39(52)32(28(3)4)27-45-25-9-2/h9,11,14-15,22-23,25,27,29-30,33-36,38H,8,10,12-13,16-21,24,26H2,1-7H3,(H,46,53)(H,47,52)(H,48,54)(H,49,55)/b25-9-,45-27+/t30?,33-,34?,35?,36?,38+/m0/s1
• InChIKey: UBOHSCDESCFIMU-KNLGLEMJSA-N
• XLogP: 5.65
• TPSA: 175.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 143089496) is 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is C/C=C\N=C\C(C(=O)NC(C(=O)N[C@H](C(=O)N1C(C(=O)N[C@@H](CCC)C(=O)C(=O)NOc2ccccc2)CC2CCCCC21)C(C)(C)C)C1CCCCC1)=C(C)C.

What is the InChIKey of 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The InChIKey is UBOHSCDESCFIMU-KNLGLEMJSA-N. The full InChI is InChI=1S/C44H64N6O7/c1-8-18-33(37(51)42(55)49-57-31-22-14-11-15-23-31)46-40(53)35-26-30-21-16-17-24-34(30)50(35)43(56)38(44(5,6)7)48-41(54)36(29-19-12-10-13-20-29)47-39(52)32(28(3)4)27-45-25-9-2/h9,11,14-15,22-23,25,27,29-30,33-36,38H,8,10,12-13,16-21,24,26H2,1-7H3,(H,46,53)(H,47,52)(H,48,54)(H,49,55)/b25-9-,45-27+/t30?,33-,34?,35?,36?,38+/m0/s1.

What are the key properties of 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 789.03 g/mol, XLogP of 5.65, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[2-cyclohexyl-2-[[3-methyl-2-[[(Z)-prop-1-enyl]iminomethyl]but-2-enoyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 143089496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).