(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide

C32H36BrN5O5S — CID 25141117

IUPAC(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)CC(C)C
InChIInChI=1S/C32H36BrN5O5S/c1-20(2)16-23(31(40)36-29(32(41)34-3)17-24-19-35-28-7-5-4-6-27(24)28)18-30(39)37-38-44(42,43)26-14-10-22(11-15-26)21-8-12-25(33)13-9-21/h4-15,19-20,23,29,35,38H,16-18H2,1-3H3,(H,34,41)(H,36,40)(H,37,39)/t23-,29+/m1/s1
InChIKeyODFXJYBYTABKHA-BTYSJIOQSA-N
MW682.64 g/mol
LogP4.43
Rot. Bonds13

About (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide

(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide (PubChem CID 25141117) has the molecular formula C32H36BrN5O5S and a molecular weight of 682.64 g/mol. Its IUPAC name is (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
PubChem CID25141117
Molecular FormulaC32H36BrN5O5S
Molecular Weight682.64 g/mol
Exact Mass681.16
IUPAC Name(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)CC(C)C
InChIInChI=1S/C32H36BrN5O5S/c1-20(2)16-23(31(40)36-29(32(41)34-3)17-24-19-35-28-7-5-4-6-27(24)28)18-30(39)37-38-44(42,43)26-14-10-22(11-15-26)21-8-12-25(33)13-9-21/h4-15,19-20,23,29,35,38H,16-18H2,1-3H3,(H,34,41)(H,36,40)(H,37,39)/t23-,29+/m1/s1
InChIKeyODFXJYBYTABKHA-BTYSJIOQSA-N
XLogP4.43
TPSA149.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.64
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide (CID 25141117) is (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)CC(C)C.
What is the InChIKey of (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide?
The InChIKey is ODFXJYBYTABKHA-BTYSJIOQSA-N. The full InChI is InChI=1S/C32H36BrN5O5S/c1-20(2)16-23(31(40)36-29(32(41)34-3)17-24-19-35-28-7-5-4-6-27(24)28)18-30(39)37-38-44(42,43)26-14-10-22(11-15-26)21-8-12-25(33)13-9-21/h4-15,19-20,23,29,35,38H,16-18H2,1-3H3,(H,34,41)(H,36,40)(H,37,39)/t23-,29+/m1/s1.
What are the key properties of (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide?
(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide has a molecular weight of 682.64 g/mol, XLogP of 4.43, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 25141117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).