2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C31H35Cl2NO7S — CID 21221112

IUPAC2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C31H35Cl2NO7S/c1-31(2,3)41-30(38)34-27(17-20-8-5-4-6-9-20)28(35)18-22(29(36)37)16-21-12-14-23(15-13-21)42(39,40)19-24-25(32)10-7-11-26(24)33/h4-15,22,27-28,35H,16-19H2,1-3H3,(H,34,38)(H,36,37)
InChIKeySEKUQCOUFCYTJG-UHFFFAOYSA-N
MW636.59 g/mol
LogP6.10
Rot. Bonds12

About 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 21221112) has the molecular formula C31H35Cl2NO7S and a molecular weight of 636.59 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID21221112
Molecular FormulaC31H35Cl2NO7S
Molecular Weight636.59 g/mol
Exact Mass635.15
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C31H35Cl2NO7S/c1-31(2,3)41-30(38)34-27(17-20-8-5-4-6-9-20)28(35)18-22(29(36)37)16-21-12-14-23(15-13-21)42(39,40)19-24-25(32)10-7-11-26(24)33/h4-15,22,27-28,35H,16-19H2,1-3H3,(H,34,38)(H,36,37)
InChIKeySEKUQCOUFCYTJG-UHFFFAOYSA-N
XLogP6.10
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.59
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 21221112) is 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is SEKUQCOUFCYTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2NO7S/c1-31(2,3)41-30(38)34-27(17-20-8-5-4-6-9-20)28(35)18-22(29(36)37)16-21-12-14-23(15-13-21)42(39,40)19-24-25(32)10-7-11-26(24)33/h4-15,22,27-28,35H,16-19H2,1-3H3,(H,34,38)(H,36,37).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 636.59 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 21221112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).