N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide

C29H35N3O4S — CID 23594247

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-22-8-14-27(15-9-22)37(35,36)30-19-24-12-10-23(11-13-24)18-29(34)31(2)28(25-6-4-3-5-7-25)21-32-17-16-26(33)20-32/h3-15,26,28,30,33H,16-21H2,1-2H3/t26-,28+/m0/s1
InChIKeyDBMWKWBOQVTUTN-XTEPFMGCSA-N
MW521.68 g/mol
LogP3.28
Rot. Bonds10

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide (PubChem CID 23594247) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide
PubChem CID23594247
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-22-8-14-27(15-9-22)37(35,36)30-19-24-12-10-23(11-13-24)18-29(34)31(2)28(25-6-4-3-5-7-25)21-32-17-16-26(33)20-32/h3-15,26,28,30,33H,16-21H2,1-2H3/t26-,28+/m0/s1
InChIKeyDBMWKWBOQVTUTN-XTEPFMGCSA-N
XLogP3.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide (CID 23594247) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide is Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide?
The InChIKey is DBMWKWBOQVTUTN-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-22-8-14-27(15-9-22)37(35,36)30-19-24-12-10-23(11-13-24)18-29(34)31(2)28(25-6-4-3-5-7-25)21-32-17-16-26(33)20-32/h3-15,26,28,30,33H,16-21H2,1-2H3/t26-,28+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide has a molecular weight of 521.68 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 23594247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).