N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide

C30H36N4O5 — CID 506779

About N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide (PubChem CID 506779) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 506779
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide
• SMILES: CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C
• InChI: InChI=1S/C30H36N4O5/c1-4-22(17-35)31-29(37)26-15-23(39-18-20-10-6-5-7-11-20)16-34(26)30(38)27(19(2)3)33-28(36)25-14-21-12-8-9-13-24(21)32-25/h5-14,17,19,22-23,26-27,32H,4,15-16,18H2,1-3H3,(H,31,37)(H,33,36)/t22-,23+,26-,27-/m0/s1
• InChIKey: UAANRKOBIIESGT-HSWFVFMJSA-N
• XLogP: 3.20
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide (CID 506779) is N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide is CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C.

What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is UAANRKOBIIESGT-HSWFVFMJSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-4-22(17-35)31-29(37)26-15-23(39-18-20-10-6-5-7-11-20)16-34(26)30(38)27(19(2)3)33-28(36)25-14-21-12-8-9-13-24(21)32-25/h5-14,17,19,22-23,26-27,32H,4,15-16,18H2,1-3H3,(H,31,37)(H,33,36)/t22-,23+,26-,27-/m0/s1.

What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 506779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).