N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C32H44N4O5 — CID 166156766

About N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166156766) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166156766
• Molecular Formula: C32H44N4O5
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.33
• IUPAC Name: N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: C=CC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](CC(C)C)NC(=O)c1cc3c(OC)cccc3[nH]1)C2(C)C)C(C)(C)C
• InChI: InChI=1S/C32H44N4O5/c1-10-23(37)27(31(4,5)6)35-29(39)26-25-19(32(25,7)8)16-36(26)30(40)22(14-17(2)3)34-28(38)21-15-18-20(33-21)12-11-13-24(18)41-9/h10-13,15,17,19,22,25-27,33H,1,14,16H2,2-9H3,(H,34,38)(H,35,39)/t19-,22-,25-,26-,27?/m0/s1
• InChIKey: UPVWJUZGNOQVHL-TYEZUBRTSA-N
• XLogP: 4.09
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166156766) is N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is C=CC(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](CC(C)C)NC(=O)c1cc3c(OC)cccc3[nH]1)C2(C)C)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is UPVWJUZGNOQVHL-TYEZUBRTSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-10-23(37)27(31(4,5)6)35-29(39)26-25-19(32(25,7)8)16-36(26)30(40)22(14-17(2)3)34-28(38)21-15-18-20(33-21)12-11-13-24(18)41-9/h10-13,15,17,19,22,25-27,33H,1,14,16H2,2-9H3,(H,34,38)(H,35,39)/t19-,22-,25-,26-,27?/m0/s1.

What are the key properties of N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166156766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).