N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C24H31ClN4O5 — CID 91020656

About N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 91020656) has the molecular formula C24H31ClN4O5 and a molecular weight of 490.99 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 91020656
• Molecular Formula: C24H31ClN4O5
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.20
• IUPAC Name: N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CCl)cc12
• InChI: InChI=1S/C24H31ClN4O5/c1-13(2)9-18(23(32)28-17(20(30)12-25)10-14-7-8-26-22(14)31)29-24(33)19-11-15-16(27-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,27H,7-10,12H2,1-3H3,(H,26,31)(H,28,32)(H,29,33)/t14-,17-,18-/m0/s1
• InChIKey: HYLDYCNHHSWPDN-WBAXXEDZSA-N
• XLogP: 2.14
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	2.14
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-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 91020656) is N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CCl)cc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is HYLDYCNHHSWPDN-WBAXXEDZSA-N. The full InChI is InChI=1S/C24H31ClN4O5/c1-13(2)9-18(23(32)28-17(20(30)12-25)10-14-7-8-26-22(14)31)29-24(33)19-11-15-16(27-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,27H,7-10,12H2,1-3H3,(H,26,31)(H,28,32)(H,29,33)/t14-,17-,18-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 490.99 g/mol, XLogP of 2.14, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 91020656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).