1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid

C29H39FN2O4S — CID 131972460

IUPAC1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid
SMILESCCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(C)c(CNC3(C(=O)O)CC3)cc2S(=O)(=O)C1
InChIInChI=1S/C29H39FN2O4S/c1-4-6-12-28(13-7-5-2)19-32(24-10-8-23(30)9-11-24)25-16-21(3)22(17-26(25)37(35,36)20-28)18-31-29(14-15-29)27(33)34/h8-11,16-17,31H,4-7,12-15,18-20H2,1-3H3,(H,33,34)
InChIKeyFXDPCKSKTKBQDK-UHFFFAOYSA-N
MW530.71 g/mol
LogP6.13
Rot. Bonds11

About 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid

1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 131972460) has the molecular formula C29H39FN2O4S and a molecular weight of 530.71 g/mol. Its IUPAC name is 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid
PubChem CID131972460
Molecular FormulaC29H39FN2O4S
Molecular Weight530.71 g/mol
Exact Mass530.26
IUPAC Name1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid
SMILESCCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(C)c(CNC3(C(=O)O)CC3)cc2S(=O)(=O)C1
InChIInChI=1S/C29H39FN2O4S/c1-4-6-12-28(13-7-5-2)19-32(24-10-8-23(30)9-11-24)25-16-21(3)22(17-26(25)37(35,36)20-28)18-31-29(14-15-29)27(33)34/h8-11,16-17,31H,4-7,12-15,18-20H2,1-3H3,(H,33,34)
InChIKeyFXDPCKSKTKBQDK-UHFFFAOYSA-N
XLogP6.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

methyl 3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepine-8-carboxylate
CID 170940785
3,3-dibutyl-7-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 146268746
3-[[(3S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 155025282
(2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618676
3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618708
3,3-dibutyl-7-ethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268767
7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 22393125
(Z)-3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146271846
(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
CID 146272077
3-[[5-(4-aminophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 175098963
3-[[5-[4-(butanoylamino)phenyl]-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 175102018
3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268912

Frequently Asked Questions

What is the IUPAC name of 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid (CID 131972460) is 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid is CCCCC1(CCCC)CN(c2ccc(F)cc2)c2cc(C)c(CNC3(C(=O)O)CC3)cc2S(=O)(=O)C1.
What is the InChIKey of 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid?
The InChIKey is FXDPCKSKTKBQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4S/c1-4-6-12-28(13-7-5-2)19-32(24-10-8-23(30)9-11-24)25-16-21(3)22(17-26(25)37(35,36)20-28)18-31-29(14-15-29)27(33)34/h8-11,16-17,31H,4-7,12-15,18-20H2,1-3H3,(H,33,34).
What are the key properties of 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid?
1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 530.71 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 131972460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).