N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide

C31H46N4O5 — CID 166157305

About N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide (PubChem CID 166157305) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
• PubChem CID: 166157305
• Molecular Formula: C31H46N4O5
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.35
• IUPAC Name: N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
• SMILES: Cc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@@H](C)C(C)(C)[C@H]3C(=O)N[C@H](C(=O)CO)C(C)(C)C)cc12
• InChI: InChI=1S/C31H46N4O5/c1-17(2)13-23(33-27(38)22-14-20-18(3)11-10-12-21(20)32-22)29(40)35-15-19(4)31(8,9)26(35)28(39)34-25(24(37)16-36)30(5,6)7/h10-12,14,17,19,23,25-26,32,36H,13,15-16H2,1-9H3,(H,33,38)(H,34,39)/t19-,23+,25-,26-/m1/s1
• InChIKey: ALXMULMDGRWOPX-LMRXRJEBSA-N
• XLogP: 3.59
• TPSA: 131.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide (CID 166157305) is N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide is Cc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@@H](C)C(C)(C)[C@H]3C(=O)N[C@H](C(=O)CO)C(C)(C)C)cc12.

What is the InChIKey of N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

The InChIKey is ALXMULMDGRWOPX-LMRXRJEBSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-17(2)13-23(33-27(38)22-14-20-18(3)11-10-12-21(20)32-22)29(40)35-15-19(4)31(8,9)26(35)28(39)34-25(24(37)16-36)30(5,6)7/h10-12,14,17,19,23,25-26,32,36H,13,15-16H2,1-9H3,(H,33,38)(H,34,39)/t19-,23+,25-,26-/m1/s1.

What are the key properties of N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide?

N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide has a molecular weight of 554.73 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 166157305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).