N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide

C33H44ClN5O5 — CID 166156740

About N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide

N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 166156740) has the molecular formula C33H44ClN5O5 and a molecular weight of 626.20 g/mol. Its IUPAC name is N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide
• PubChem CID: 166156740
• Molecular Formula: C33H44ClN5O5
• Molecular Weight: 626.20 g/mol
• Exact Mass: 625.30
• IUPAC Name: N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide
• SMILES: C[C@@H]1CN(C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C2CCCCC2)[C@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)CCl)C1(C)C
• InChI: InChI=1S/C33H44ClN5O5/c1-19-18-39(28(33(19,2)3)31(43)37-24(26(40)17-34)16-22-13-14-35-29(22)41)32(44)27(20-9-5-4-6-10-20)38-30(42)25-15-21-11-7-8-12-23(21)36-25/h7-8,11-12,15,19-20,22,24,27-28,36H,4-6,9-10,13-14,16-18H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)/t19-,22+,24+,27?,28-/m1/s1
• InChIKey: TUUHBWOURRSZKD-MLWLDZEKSA-N
• XLogP: 3.54
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.20
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide (CID 166156740) is N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide is C[C@@H]1CN(C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C2CCCCC2)[C@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)CCl)C1(C)C.

What is the InChIKey of N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide?

The InChIKey is TUUHBWOURRSZKD-MLWLDZEKSA-N. The full InChI is InChI=1S/C33H44ClN5O5/c1-19-18-39(28(33(19,2)3)31(43)37-24(26(40)17-34)16-22-13-14-35-29(22)41)32(44)27(20-9-5-4-6-10-20)38-30(42)25-15-21-11-7-8-12-23(21)36-25/h7-8,11-12,15,19-20,22,24,27-28,36H,4-6,9-10,13-14,16-18H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)/t19-,22+,24+,27?,28-/m1/s1.

What are the key properties of N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide?

N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 626.20 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,4S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-3,3,4-trimethylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166156740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).