(5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one

C30H36Cl2N2O2S — CID 167307419

IUPAC(5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one
SMILESCC(C)C(=O)C[C@@H](CN)c1cccc(-c2csc(NC[C@H](CC(=O)C(C)C)c3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C30H36Cl2N2O2S/c1-18(2)28(35)11-23(15-33)20-6-5-7-21(8-20)25-13-30(37-17-25)34-16-24(12-29(36)19(3)4)22-9-26(31)14-27(32)10-22/h5-10,13-14,17-19,23-24,34H,11-12,15-16,33H2,1-4H3/t23-,24-/m0/s1
InChIKeyFQDBCBWDHDRQMP-ZEQRLZLVSA-N
MW559.60 g/mol
LogP8.19
Rot. Bonds13

About (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one

(5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one (PubChem CID 167307419) has the molecular formula C30H36Cl2N2O2S and a molecular weight of 559.60 g/mol. Its IUPAC name is (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one.

Molecular Properties

Compound Name(5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one
PubChem CID167307419
Molecular FormulaC30H36Cl2N2O2S
Molecular Weight559.60 g/mol
Exact Mass558.19
IUPAC Name(5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one
SMILESCC(C)C(=O)C[C@@H](CN)c1cccc(-c2csc(NC[C@H](CC(=O)C(C)C)c3cc(Cl)cc(Cl)c3)c2)c1
InChIInChI=1S/C30H36Cl2N2O2S/c1-18(2)28(35)11-23(15-33)20-6-5-7-21(8-20)25-13-30(37-17-25)34-16-24(12-29(36)19(3)4)22-9-26(31)14-27(32)10-22/h5-10,13-14,17-19,23-24,34H,11-12,15-16,33H2,1-4H3/t23-,24-/m0/s1
InChIKeyFQDBCBWDHDRQMP-ZEQRLZLVSA-N
XLogP8.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.60
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one with MolForge

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Related Compounds

(5S)-6-amino-5-(4-chlorophenyl)-2-methylhexan-3-one
CID 159651143
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
CID 81086824
3-amino-2-(3-chlorophenyl)propan-1-ol;hydrochloride
CID 119031530
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methoxybutanamide;hydrochloride
CID 120587021
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-thiophen-3-ylphenyl)butanoic acid
CID 146289128
3-amino-N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119685342
4-[3-[(1R)-1-(dimethylamino)ethyl]phenyl]thiophene-2-carboxamide
CID 97436517
4-amino-3-[3-(dimethylamino)phenyl]-N,N-diethylbutanamide
CID 82139162
(4S)-5-amino-4-(3-bromophenyl)pentan-2-one
CID 166707434
N-(2-aminoethyl)-2-(3-chlorophenyl)propanamide;hydrochloride
CID 119385148
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126

Frequently Asked Questions

What is the IUPAC name of (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one?
The IUPAC name of (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one (CID 167307419) is (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one.
What is the SMILES notation for (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one?
The canonical SMILES for (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one is CC(C)C(=O)C[C@@H](CN)c1cccc(-c2csc(NC[C@H](CC(=O)C(C)C)c3cc(Cl)cc(Cl)c3)c2)c1.
What is the InChIKey of (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one?
The InChIKey is FQDBCBWDHDRQMP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H36Cl2N2O2S/c1-18(2)28(35)11-23(15-33)20-6-5-7-21(8-20)25-13-30(37-17-25)34-16-24(12-29(36)19(3)4)22-9-26(31)14-27(32)10-22/h5-10,13-14,17-19,23-24,34H,11-12,15-16,33H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one?
(5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one has a molecular weight of 559.60 g/mol, XLogP of 8.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-amino-5-[3-[5-[[(2R)-2-(3,5-dichlorophenyl)-5-methyl-4-oxohexyl]amino]thiophen-3-yl]phenyl]-2-methylhexan-3-one is sourced from PubChem (CID 167307419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).