(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide

C35H42N4O4S — CID 59963943

IUPAC(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)C(CCCc2cccnc2)CCCc2cccnc2)cc1
InChIInChI=1S/C35H42N4O4S/c1-38(31(17-7-13-29-15-9-23-36-26-29)18-8-14-30-16-10-24-37-27-30)35(40)34(25-28-11-5-4-6-12-28)39(2)44(41,42)33-21-19-32(43-3)20-22-33/h4-6,9-12,15-16,19-24,26-27,31,34H,7-8,13-14,17-18,25H2,1-3H3/t34-/m0/s1
InChIKeyVZUWCGKATGLDPW-UMSFTDKQSA-N
MW614.81 g/mol
LogP5.59
Rot. Bonds16

About (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide

(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide (PubChem CID 59963943) has the molecular formula C35H42N4O4S and a molecular weight of 614.81 g/mol. Its IUPAC name is (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide
PubChem CID59963943
Molecular FormulaC35H42N4O4S
Molecular Weight614.81 g/mol
Exact Mass614.29
IUPAC Name(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)C(CCCc2cccnc2)CCCc2cccnc2)cc1
InChIInChI=1S/C35H42N4O4S/c1-38(31(17-7-13-29-15-9-23-36-26-29)18-8-14-30-16-10-24-37-27-30)35(40)34(25-28-11-5-4-6-12-28)39(2)44(41,42)33-21-19-32(43-3)20-22-33/h4-6,9-12,15-16,19-24,26-27,31,34H,7-8,13-14,17-18,25H2,1-3H3/t34-/m0/s1
InChIKeyVZUWCGKATGLDPW-UMSFTDKQSA-N
XLogP5.59
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2S)-1-[1,7-dipyridin-3-ylheptan-4-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 58699972
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
6-[(4-methoxyphenyl)sulfonylamino]-2-(3-pyridin-3-ylpropyl)hexanoic acid
CID 10319970
(2S)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pentanamide
CID 177375287
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
4-methoxy-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360449
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2S)-2-[[4-[5-(4-methoxyphenyl)-3-(4-pentylphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
CID 11181250
5-(4-methoxyphenyl)-5-phenyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54386374
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
CID 23585918
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1075723

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide (CID 59963943) is (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)C(CCCc2cccnc2)CCCc2cccnc2)cc1.
What is the InChIKey of (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is VZUWCGKATGLDPW-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H42N4O4S/c1-38(31(17-7-13-29-15-9-23-36-26-29)18-8-14-30-16-10-24-37-27-30)35(40)34(25-28-11-5-4-6-12-28)39(2)44(41,42)33-21-19-32(43-3)20-22-33/h4-6,9-12,15-16,19-24,26-27,31,34H,7-8,13-14,17-18,25H2,1-3H3/t34-/m0/s1.
What are the key properties of (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide?
(2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 614.81 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,7-dipyridin-3-ylheptan-4-yl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 59963943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).