(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C29H33BrClN3O4S — CID 100699978

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33BrClN3O4S/c1-4-21(3)32-29(36)27(5-2)33(19-22-14-16-24(31)17-15-22)28(35)20-34(25-11-9-10-23(30)18-25)39(37,38)26-12-7-6-8-13-26/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,27+/m0/s1
InChIKeyDIBPXFARKKBIJF-KDYSTLNUSA-N
MW635.02 g/mol
LogP6.02
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100699978) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100699978
Molecular FormulaC29H33BrClN3O4S
Molecular Weight635.02 g/mol
Exact Mass633.11
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33BrClN3O4S/c1-4-21(3)32-29(36)27(5-2)33(19-22-14-16-24(31)17-15-22)28(35)20-34(25-11-9-10-23(30)18-25)39(37,38)26-12-7-6-8-13-26/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,27+/m0/s1
InChIKeyDIBPXFARKKBIJF-KDYSTLNUSA-N
XLogP6.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.02
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125108796
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755977
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100689517
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132754476
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 100703624
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 125089223
2-[(4-bromophenyl)methyl-[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259125
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100678850
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111144
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711971
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100702989
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100709790

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100699978) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is DIBPXFARKKBIJF-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-4-21(3)32-29(36)27(5-2)33(19-22-14-16-24(31)17-15-22)28(35)20-34(25-11-9-10-23(30)18-25)39(37,38)26-12-7-6-8-13-26/h6-18,21,27H,4-5,19-20H2,1-3H3,(H,32,36)/t21-,27+/m0/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 635.02 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100699978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).