(2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

C27H33N3O4S — CID 125084675

IUPAC(2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H33N3O4S/c1-5-20(2)28-27(32)21(3)30(18-22-11-7-6-8-12-22)26(31)19-29(4)35(33,34)25-16-15-23-13-9-10-14-24(23)17-25/h6-17,20-21H,5,18-19H2,1-4H3,(H,28,32)/t20-,21+/m1/s1
InChIKeyZILJWQNHQMICQU-RTWAWAEBSA-N
MW495.65 g/mol
LogP3.79
Rot. Bonds10

About (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125084675) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125084675
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H33N3O4S/c1-5-20(2)28-27(32)21(3)30(18-22-11-7-6-8-12-22)26(31)19-29(4)35(33,34)25-16-15-23-13-9-10-14-24(23)17-25/h6-17,20-21H,5,18-19H2,1-4H3,(H,28,32)/t20-,21+/m1/s1
InChIKeyZILJWQNHQMICQU-RTWAWAEBSA-N
XLogP3.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 132732568
(2R)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651451
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 125111094
2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-methylpropanamide
CID 132675367
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100685853
N-benzyl-2-[methyl(naphthalen-2-ylsulfonyl)amino]-N-propan-2-ylacetamide
CID 24609811
2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
CID 133201453
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-3-phenylpropanamide
CID 125094839
2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 132679337
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547348
2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132687923
(2R)-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
CID 100528696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125084675) is (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is ZILJWQNHQMICQU-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-5-20(2)28-27(32)21(3)30(18-22-11-7-6-8-12-22)26(31)19-29(4)35(33,34)25-16-15-23-13-9-10-14-24(23)17-25/h6-17,20-21H,5,18-19H2,1-4H3,(H,28,32)/t20-,21+/m1/s1.
What are the key properties of (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 495.65 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125084675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).