(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one

C29H34Cl2N4O4S — CID 89491026

IUPAC(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one
SMILESCc1nc(C[C@@H]2O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)n[nH]1
InChIInChI=1S/C29H34Cl2N4O4S/c1-17-32-25(34-33-17)15-24-28(36)35(23(18-8-9-18)16-40(37,38)29(2,3)4)26(19-10-12-21(30)13-11-19)27(39-24)20-6-5-7-22(31)14-20/h5-7,10-14,18,23-24,26-27H,8-9,15-16H2,1-4H3,(H,32,33,34)/t23-,24+,26-,27-/m1/s1
InChIKeyVPVXIOSBTACJCZ-NLXKVGEISA-N
MW605.59 g/mol
LogP5.66
Rot. Bonds8

About (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one

(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one (PubChem CID 89491026) has the molecular formula C29H34Cl2N4O4S and a molecular weight of 605.59 g/mol. Its IUPAC name is (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one
PubChem CID89491026
Molecular FormulaC29H34Cl2N4O4S
Molecular Weight605.59 g/mol
Exact Mass604.17
IUPAC Name(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one
SMILESCc1nc(C[C@@H]2O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)n[nH]1
InChIInChI=1S/C29H34Cl2N4O4S/c1-17-32-25(34-33-17)15-24-28(36)35(23(18-8-9-18)16-40(37,38)29(2,3)4)26(19-10-12-21(30)13-11-19)27(39-24)20-6-5-7-22(31)14-20/h5-7,10-14,18,23-24,26-27H,8-9,15-16H2,1-4H3,(H,32,33,34)/t23-,24+,26-,27-/m1/s1
InChIKeyVPVXIOSBTACJCZ-NLXKVGEISA-N
XLogP5.66
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 89491005
(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one;(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 158925343
4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one
CID 123731286
2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544420
(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one
CID 154688513
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile
CID 89478416
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclobutylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544026
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane
CID 157324945
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide
CID 89490627
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490608
N-[2-[(2R,3R,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-(2H-tetrazol-5-ylmethyl)morpholin-4-yl]-2-cyclopropylethyl]-N-(2-fluorophenyl)cyclopropanesulfonamide
CID 90341641
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid
CID 163661108

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one?
The IUPAC name of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one (CID 89491026) is (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one.
What is the SMILES notation for (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one?
The canonical SMILES for (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one is Cc1nc(C[C@@H]2O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)n[nH]1.
What is the InChIKey of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one?
The InChIKey is VPVXIOSBTACJCZ-NLXKVGEISA-N. The full InChI is InChI=1S/C29H34Cl2N4O4S/c1-17-32-25(34-33-17)15-24-28(36)35(23(18-8-9-18)16-40(37,38)29(2,3)4)26(19-10-12-21(30)13-11-19)27(39-24)20-6-5-7-22(31)14-20/h5-7,10-14,18,23-24,26-27H,8-9,15-16H2,1-4H3,(H,32,33,34)/t23-,24+,26-,27-/m1/s1.
What are the key properties of (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one?
(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one has a molecular weight of 605.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one is sourced from PubChem (CID 89491026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).