(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C28H31Br2N3O4S — CID 125110306

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Br2N3O4S/c1-4-20(2)31-28(35)21(3)32(18-22-10-12-23(29)13-11-22)27(34)19-33(25-16-14-24(30)15-17-25)38(36,37)26-8-6-5-7-9-26/h5-17,20-21H,4,18-19H2,1-3H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyUDMXQBPMYIXMQJ-SFTDATJTSA-N
MW665.45 g/mol
LogP5.74
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125110306) has the molecular formula C28H31Br2N3O4S and a molecular weight of 665.45 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID125110306
Molecular FormulaC28H31Br2N3O4S
Molecular Weight665.45 g/mol
Exact Mass663.04
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Br2N3O4S/c1-4-20(2)31-28(35)21(3)32(18-22-10-12-23(29)13-11-22)27(34)19-33(25-16-14-24(30)15-17-25)38(36,37)26-8-6-5-7-9-26/h5-17,20-21H,4,18-19H2,1-3H3,(H,31,35)/t20-,21-/m0/s1
InChIKeyUDMXQBPMYIXMQJ-SFTDATJTSA-N
XLogP5.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100542457
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107876
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226461
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125108554
2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226485
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226448
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125102242
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226482
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194809
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525309
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125071872
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100516637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125110306) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is UDMXQBPMYIXMQJ-SFTDATJTSA-N. The full InChI is InChI=1S/C28H31Br2N3O4S/c1-4-20(2)31-28(35)21(3)32(18-22-10-12-23(29)13-11-22)27(34)19-33(25-16-14-24(30)15-17-25)38(36,37)26-8-6-5-7-9-26/h5-17,20-21H,4,18-19H2,1-3H3,(H,31,35)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 665.45 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125110306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).