(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C27H33N3O4S — CID 100532625

IUPAC(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H33N3O4S/c1-4-18-28-27(32)21(2)29(19-17-22-11-6-5-7-12-22)26(31)20-30(35(3,33)34)25-16-10-14-23-13-8-9-15-24(23)25/h5-16,21H,4,17-20H2,1-3H3,(H,28,32)/t21-/m0/s1
InChIKeyOYMABGRWZPTCFV-NRFANRHFSA-N
MW495.65 g/mol
LogP3.59
Rot. Bonds11

About (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100532625) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100532625
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C27H33N3O4S/c1-4-18-28-27(32)21(2)29(19-17-22-11-6-5-7-12-22)26(31)20-30(35(3,33)34)25-16-10-14-23-13-8-9-15-24(23)25/h5-16,21H,4,17-20H2,1-3H3,(H,28,32)/t21-/m0/s1
InChIKeyOYMABGRWZPTCFV-NRFANRHFSA-N
XLogP3.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532027
N-butyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132723342
(2S)-2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 100539316
(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533077
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132680679
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532273
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132944035
N-ethyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132676236
2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132680057
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132944007
(2S)-2-[[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636183
N-tert-butyl-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]butanamide
CID 132622625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100532625) is (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is OYMABGRWZPTCFV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-4-18-28-27(32)21(2)29(19-17-22-11-6-5-7-12-22)26(31)20-30(35(3,33)34)25-16-10-14-23-13-8-9-15-24(23)25/h5-16,21H,4,17-20H2,1-3H3,(H,28,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 495.65 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100532625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).