(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C34H43N3O7S — CID 125057917

IUPAC(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H43N3O7S/c1-24-14-17-30(18-15-24)45(40,41)37(31-21-29(43-4)16-19-32(31)44-5)23-33(38)36(22-26-10-9-13-28(20-26)42-3)25(2)34(39)35-27-11-7-6-8-12-27/h9-10,13-21,25,27H,6-8,11-12,22-23H2,1-5H3,(H,35,39)/t25-/m1/s1
InChIKeyNOBZNGIVAQKBDD-RUZDIDTESA-N
MW637.80 g/mol
LogP5.08
Rot. Bonds13

About (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125057917) has the molecular formula C34H43N3O7S and a molecular weight of 637.80 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID125057917
Molecular FormulaC34H43N3O7S
Molecular Weight637.80 g/mol
Exact Mass637.28
IUPAC Name(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H43N3O7S/c1-24-14-17-30(18-15-24)45(40,41)37(31-21-29(43-4)16-19-32(31)44-5)23-33(38)36(22-26-10-9-13-28(20-26)42-3)25(2)34(39)35-27-11-7-6-8-12-27/h9-10,13-21,25,27H,6-8,11-12,22-23H2,1-5H3,(H,35,39)/t25-/m1/s1
InChIKeyNOBZNGIVAQKBDD-RUZDIDTESA-N
XLogP5.08
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132639438
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125090011
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053840
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125054780
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132636590
N-cyclohexyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132636572
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100508041
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132641593
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550014
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132631589
2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132633963
(2R)-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051564

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 125057917) is (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is NOBZNGIVAQKBDD-RUZDIDTESA-N. The full InChI is InChI=1S/C34H43N3O7S/c1-24-14-17-30(18-15-24)45(40,41)37(31-21-29(43-4)16-19-32(31)44-5)23-33(38)36(22-26-10-9-13-28(20-26)42-3)25(2)34(39)35-27-11-7-6-8-12-27/h9-10,13-21,25,27H,6-8,11-12,22-23H2,1-5H3,(H,35,39)/t25-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 637.80 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125057917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).