(2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide

C27H35N5O5S — CID 10370089

About (2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide

(2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide (PubChem CID 10370089) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is (2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide
• PubChem CID: 10370089
• Molecular Formula: C27H35N5O5S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.24
• IUPAC Name: (2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide
• SMILES: CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(C)cc1)CC(C)C
• InChI: InChI=1S/C27H35N5O5S/c1-17(2)13-19(15-25(33)31-32-38(36,37)21-11-9-18(3)10-12-21)26(34)30-24(27(35)28-4)14-20-16-29-23-8-6-5-7-22(20)23/h5-12,16-17,19,24,29,32H,13-15H2,1-4H3,(H,28,35)(H,30,34)(H,31,33)/t19-,24?/m1/s1
• InChIKey: OUDOQEURKMFZDS-PHSANKKPSA-N
• XLogP: 2.31
• TPSA: 149.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide?

The IUPAC name of (2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide (CID 10370089) is (2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide.

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

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

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

The InChIKey is OUDOQEURKMFZDS-PHSANKKPSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-17(2)13-19(15-25(33)31-32-38(36,37)21-11-9-18(3)10-12-21)26(34)30-24(27(35)28-4)14-20-16-29-23-8-6-5-7-22(20)23/h5-12,16-17,19,24,29,32H,13-15H2,1-4H3,(H,28,35)(H,30,34)(H,31,33)/t19-,24?/m1/s1.

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

(2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide has a molecular weight of 541.67 g/mol, XLogP of 2.31, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide is sourced from PubChem (CID 10370089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).