(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide

C32H37N5O6S — CID 44563494

About (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide

(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide (PubChem CID 44563494) has the molecular formula C32H37N5O6S and a molecular weight of 619.74 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide
• PubChem CID: 44563494
• Molecular Formula: C32H37N5O6S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.25
• IUPAC Name: (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide
• SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)CC(C)C
• InChI: InChI=1S/C32H37N5O6S/c1-21(2)17-22(31(39)35-29(32(40)33-3)18-23-20-34-28-12-8-7-11-27(23)28)19-30(38)36-37-44(41,42)26-15-13-25(14-16-26)43-24-9-5-4-6-10-24/h4-16,20-22,29,34,37H,17-19H2,1-3H3,(H,33,40)(H,35,39)(H,36,38)/t22-,29+/m1/s1
• InChIKey: JUTPCQYEVUKCAU-MNNSJKJDSA-N
• XLogP: 3.80
• TPSA: 158.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide?

The IUPAC name of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide (CID 44563494) is (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide.

What is the SMILES notation for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide?

The canonical SMILES for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)CC(C)C.

What is the InChIKey of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide?

The InChIKey is JUTPCQYEVUKCAU-MNNSJKJDSA-N. The full InChI is InChI=1S/C32H37N5O6S/c1-21(2)17-22(31(39)35-29(32(40)33-3)18-23-20-34-28-12-8-7-11-27(23)28)19-30(38)36-37-44(41,42)26-15-13-25(14-16-26)43-24-9-5-4-6-10-24/h4-16,20-22,29,34,37H,17-19H2,1-3H3,(H,33,40)(H,35,39)(H,36,38)/t22-,29+/m1/s1.

What are the key properties of (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide?

(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide has a molecular weight of 619.74 g/mol, XLogP of 3.80, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide is sourced from PubChem (CID 44563494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).