[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate

C31H29BrN2O5S — CID 151435592

IUPAC[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(N[C@@H](COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H29BrN2O5S/c32-26-16-18-28(19-17-26)40(37,38)34-29(21-24-12-6-2-7-13-24)31(36)39-22-27(20-23-10-4-1-5-11-23)33-30(35)25-14-8-3-9-15-25/h1-19,27,29,34H,20-22H2,(H,33,35)/t27-,29+/m1/s1
InChIKeyPDKRZROQJXNNAI-PXJZQJOASA-N
MW621.55 g/mol
LogP4.92
Rot. Bonds12

About [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate

[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 151435592) has the molecular formula C31H29BrN2O5S and a molecular weight of 621.55 g/mol. Its IUPAC name is [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID151435592
Molecular FormulaC31H29BrN2O5S
Molecular Weight621.55 g/mol
Exact Mass620.10
IUPAC Name[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(N[C@@H](COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C31H29BrN2O5S/c32-26-16-18-28(19-17-26)40(37,38)34-29(21-24-12-6-2-7-13-24)31(36)39-22-27(20-23-10-4-1-5-11-23)33-30(35)25-14-8-3-9-15-25/h1-19,27,29,34H,20-22H2,(H,33,35)/t27-,29+/m1/s1
InChIKeyPDKRZROQJXNNAI-PXJZQJOASA-N
XLogP4.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 150330991
[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 150710755
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
CID 156698255
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57403592
[(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
CID 156698276
(2-benzamido-3-phenylpropyl) (2S)-2-benzamidopropanoate
CID 151924983
[(2R)-2-benzamido-3-phenylpropyl] (2R)-2-[(2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57393139
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(3-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 57396637
(2-benzamido-3-phenylpropyl) 2-[(3-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 76535138
[(2S)-2-benzamido-3-phenylpropyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 127025927
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate (CID 151435592) is [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate is O=C(N[C@@H](COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is PDKRZROQJXNNAI-PXJZQJOASA-N. The full InChI is InChI=1S/C31H29BrN2O5S/c32-26-16-18-28(19-17-26)40(37,38)34-29(21-24-12-6-2-7-13-24)31(36)39-22-27(20-23-10-4-1-5-11-23)33-30(35)25-14-8-3-9-15-25/h1-19,27,29,34H,20-22H2,(H,33,35)/t27-,29+/m1/s1.
What are the key properties of [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate?
[(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 621.55 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzamido-3-phenylpropyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 151435592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).