(3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

C27H30Cl2F3N3O5S — CID 122521916

IUPAC(3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](c1ccc(Cl)c(Cl)c1)N1CCS(=O)(=O)CC1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C27H30Cl2F3N3O5S/c1-16(2)23(25(37)27(30,31)32)34-26(38)24(17-6-4-3-5-7-17)33-22(36)15-21(18-8-9-19(28)20(29)14-18)35-10-12-41(39,40)13-11-35/h3-9,14,16,21,23-24H,10-13,15H2,1-2H3,(H,33,36)(H,34,38)/t21-,23-,24-/m0/s1
InChIKeyGWDQCHUULQJDRH-XWGVYQGASA-N
MW636.52 g/mol
LogP4.28
Rot. Bonds10

About (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide

(3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (PubChem CID 122521916) has the molecular formula C27H30Cl2F3N3O5S and a molecular weight of 636.52 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
PubChem CID122521916
Molecular FormulaC27H30Cl2F3N3O5S
Molecular Weight636.52 g/mol
Exact Mass635.12
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](c1ccc(Cl)c(Cl)c1)N1CCS(=O)(=O)CC1)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C27H30Cl2F3N3O5S/c1-16(2)23(25(37)27(30,31)32)34-26(38)24(17-6-4-3-5-7-17)33-22(36)15-21(18-8-9-19(28)20(29)14-18)35-10-12-41(39,40)13-11-35/h3-9,14,16,21,23-24H,10-13,15H2,1-2H3,(H,33,36)(H,34,38)/t21-,23-,24-/m0/s1
InChIKeyGWDQCHUULQJDRH-XWGVYQGASA-N
XLogP4.28
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide with MolForge

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Related Compounds

BnSO2-D-Phe(3,4-diCl)-Pro-NHBn
CID 10793236
US9980929, Example 23
CID 122521894
US9980929, Example 30
CID 122521926
US9980929, Example 59
CID 122521936
US10428108, Example 59
CID 122689577
US10519118, Example 146
CID 122460490
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508737
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508934
3,4-dichloro-N-[(1S)-1-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508937
3,4-dichloro-N-[(1S)-1-[[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508938
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508965
3,4-dichloro-N-[(1S)-1-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamoyl]-3-methylsulfonyl-propyl]benzamide
CID 508966

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide (CID 122521916) is (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](c1ccc(Cl)c(Cl)c1)N1CCS(=O)(=O)CC1)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
The InChIKey is GWDQCHUULQJDRH-XWGVYQGASA-N. The full InChI is InChI=1S/C27H30Cl2F3N3O5S/c1-16(2)23(25(37)27(30,31)32)34-26(38)24(17-6-4-3-5-7-17)33-22(36)15-21(18-8-9-19(28)20(29)14-18)35-10-12-41(39,40)13-11-35/h3-9,14,16,21,23-24H,10-13,15H2,1-2H3,(H,33,36)(H,34,38)/t21-,23-,24-/m0/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide?
(3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide has a molecular weight of 636.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-2-oxo-1-phenyl-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide is sourced from PubChem (CID 122521916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).