(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid

C36H49N3O5S — CID 166958833

IUPAC(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid
SMILESCCC(C/C(N)=C/NCc1ccc(C)cc1)C(c1ccc(C)c(CNS(=O)(=O)c2ccccc2OC(C)C)c1)C(C)(C)C(=O)O
InChIInChI=1S/C36H49N3O5S/c1-8-28(20-31(37)23-38-21-27-16-13-25(4)14-17-27)34(36(6,7)35(40)41)29-18-15-26(5)30(19-29)22-39-45(42,43)33-12-10-9-11-32(33)44-24(2)3/h9-19,23-24,28,34,38-39H,8,20-22,37H2,1-7H3,(H,40,41)/b31-23-
InChIKeyFDKSFPOBABERDP-SXBRIOAWSA-N
MW635.87 g/mol
LogP6.77
Rot. Bonds16

About (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid

(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid (PubChem CID 166958833) has the molecular formula C36H49N3O5S and a molecular weight of 635.87 g/mol. Its IUPAC name is (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid.

Molecular Properties

Compound Name(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid
PubChem CID166958833
Molecular FormulaC36H49N3O5S
Molecular Weight635.87 g/mol
Exact Mass635.34
IUPAC Name(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid
SMILESCCC(C/C(N)=C/NCc1ccc(C)cc1)C(c1ccc(C)c(CNS(=O)(=O)c2ccccc2OC(C)C)c1)C(C)(C)C(=O)O
InChIInChI=1S/C36H49N3O5S/c1-8-28(20-31(37)23-38-21-27-16-13-25(4)14-17-27)34(36(6,7)35(40)41)29-18-15-26(5)30(19-29)22-39-45(42,43)33-12-10-9-11-32(33)44-24(2)3/h9-19,23-24,28,34,38-39H,8,20-22,37H2,1-7H3,(H,40,41)/b31-23-
InChIKeyFDKSFPOBABERDP-SXBRIOAWSA-N
XLogP6.77
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid?
The IUPAC name of (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid (CID 166958833) is (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid.
What is the SMILES notation for (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid?
The canonical SMILES for (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid is CCC(C/C(N)=C/NCc1ccc(C)cc1)C(c1ccc(C)c(CNS(=O)(=O)c2ccccc2OC(C)C)c1)C(C)(C)C(=O)O.
What is the InChIKey of (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid?
The InChIKey is FDKSFPOBABERDP-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H49N3O5S/c1-8-28(20-31(37)23-38-21-27-16-13-25(4)14-17-27)34(36(6,7)35(40)41)29-18-15-26(5)30(19-29)22-39-45(42,43)33-12-10-9-11-32(33)44-24(2)3/h9-19,23-24,28,34,38-39H,8,20-22,37H2,1-7H3,(H,40,41)/b31-23-.
What are the key properties of (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid?
(Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid has a molecular weight of 635.87 g/mol, XLogP of 6.77, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-amino-4-ethyl-2,2-dimethyl-7-[(4-methylphenyl)methylamino]-3-[4-methyl-3-[[(2-propan-2-yloxyphenyl)sulfonylamino]methyl]phenyl]hept-6-enoic acid is sourced from PubChem (CID 166958833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).