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

C24H32N4O6S — CID 156884373

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

N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide (PubChem CID 156884373) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 156884373
• Molecular Formula: C24H32N4O6S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.20
• IUPAC Name: N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NS[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO)cc12
• InChI: InChI=1S/C24H32N4O6S/c1-13(2)9-21(24(33)27-17(19(30)12-29)10-14-7-8-25-22(14)31)35-28-23(32)18-11-15-16(26-18)5-4-6-20(15)34-3/h4-6,11,13-14,17,21,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,33)(H,28,32)/t14-,17-,21-/m0/s1
• InChIKey: CINRRHXRIXLJNX-LFRPXUGBSA-N
• XLogP: 1.54
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide (CID 156884373) is N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide.

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

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

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

The InChIKey is CINRRHXRIXLJNX-LFRPXUGBSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-13(2)9-21(24(33)27-17(19(30)12-29)10-14-7-8-25-22(14)31)35-28-23(32)18-11-15-16(26-18)5-4-6-20(15)34-3/h4-6,11,13-14,17,21,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,33)(H,28,32)/t14-,17-,21-/m0/s1.

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

N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 1.54, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfanyl-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 156884373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).