tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate

C32H33ClN4O5S — CID 70792741

IUPACtert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)Nc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H33ClN4O5S/c1-32(2,3)42-31(39)36-29(24-9-5-4-6-10-24)30(38)35-26-16-12-23(13-17-26)21-37(22-27-11-7-8-20-34-27)43(40,41)28-18-14-25(33)15-19-28/h4-20,29H,21-22H2,1-3H3,(H,35,38)(H,36,39)/t29-/m1/s1
InChIKeyBWFGMSKEVVXSCH-GDLZYMKVSA-N
MW621.16 g/mol
LogP6.33
Rot. Bonds10

About tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 70792741) has the molecular formula C32H33ClN4O5S and a molecular weight of 621.16 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
PubChem CID70792741
Molecular FormulaC32H33ClN4O5S
Molecular Weight621.16 g/mol
Exact Mass620.19
IUPAC Nametert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)Nc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H33ClN4O5S/c1-32(2,3)42-31(39)36-29(24-9-5-4-6-10-24)30(38)35-26-16-12-23(13-17-26)21-37(22-27-11-7-8-20-34-27)43(40,41)28-18-14-25(33)15-19-28/h4-20,29H,21-22H2,1-3H3,(H,35,38)(H,36,39)/t29-/m1/s1
InChIKeyBWFGMSKEVVXSCH-GDLZYMKVSA-N
XLogP6.33
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate (CID 70792741) is tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)Nc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is BWFGMSKEVVXSCH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33ClN4O5S/c1-32(2,3)42-31(39)36-29(24-9-5-4-6-10-24)30(38)35-26-16-12-23(13-17-26)21-37(22-27-11-7-8-20-34-27)43(40,41)28-18-14-25(33)15-19-28/h4-20,29H,21-22H2,1-3H3,(H,35,38)(H,36,39)/t29-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 621.16 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 70792741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).