(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide

C38H40BrN5O5S — CID 44563493

IUPAC(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)CC(C)C
InChIInChI=1S/C38H40BrN5O5S/c1-24(2)21-28(22-35(45)43-44-50(48,49)30-19-15-26(16-20-30)25-13-17-29(39)18-14-25)37(46)42-34(38(47)40-3)23-32-31-11-7-8-12-33(31)41-36(32)27-9-5-4-6-10-27/h4-20,24,28,34,41,44H,21-23H2,1-3H3,(H,40,47)(H,42,46)(H,43,45)/t28-,34+/m1/s1
InChIKeyMLPPJTCCWGPRTB-MYVCOICNSA-N
MW758.74 g/mol
LogP6.10
Rot. Bonds14

About (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide

(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide (PubChem CID 44563493) has the molecular formula C38H40BrN5O5S and a molecular weight of 758.74 g/mol. Its IUPAC name is (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide
PubChem CID44563493
Molecular FormulaC38H40BrN5O5S
Molecular Weight758.74 g/mol
Exact Mass757.19
IUPAC Name(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide
SMILESCNC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NNS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)CC(C)C
InChIInChI=1S/C38H40BrN5O5S/c1-24(2)21-28(22-35(45)43-44-50(48,49)30-19-15-26(16-20-30)25-13-17-29(39)18-14-25)37(46)42-34(38(47)40-3)23-32-31-11-7-8-12-33(31)41-36(32)27-9-5-4-6-10-27/h4-20,24,28,34,41,44H,21-23H2,1-3H3,(H,40,47)(H,42,46)(H,43,45)/t28-,34+/m1/s1
InChIKeyMLPPJTCCWGPRTB-MYVCOICNSA-N
XLogP6.10
TPSA149.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.74
LogP ≤ 56.10
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]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide (CID 44563493) is (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide is CNC(=O)[C@H](Cc1c(-c2ccccc2)[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]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide?
The InChIKey is MLPPJTCCWGPRTB-MYVCOICNSA-N. The full InChI is InChI=1S/C38H40BrN5O5S/c1-24(2)21-28(22-35(45)43-44-50(48,49)30-19-15-26(16-20-30)25-13-17-29(39)18-14-25)37(46)42-34(38(47)40-3)23-32-31-11-7-8-12-33(31)41-36(32)27-9-5-4-6-10-27/h4-20,24,28,34,41,44H,21-23H2,1-3H3,(H,40,47)(H,42,46)(H,43,45)/t28-,34+/m1/s1.
What are the key properties of (2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide?
(2R)-2-[2-[2-[4-(4-bromophenyl)phenyl]sulfonylhydrazinyl]-2-oxoethyl]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide has a molecular weight of 758.74 g/mol, XLogP of 6.10, 14 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]-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1H-indol-3-yl)propan-2-yl]pentanamide is sourced from PubChem (CID 44563493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).