methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C24H27Cl2NO4 — CID 59143820

IUPACmethyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](N(C)C(=O)OC(C)(C)C)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2NO4/c1-24(2,3)31-23(29)27(4)21-11-9-16(14-7-10-19(25)20(26)13-14)17-8-6-15(12-18(17)21)22(28)30-5/h6-8,10,12-13,16,21H,9,11H2,1-5H3/t16-,21-/m0/s1
InChIKeyNMUVZEVHFPGGMG-KKSFZXQISA-N
MW464.39 g/mol
LogP6.61
Rot. Bonds3

About methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 59143820) has the molecular formula C24H27Cl2NO4 and a molecular weight of 464.39 g/mol. Its IUPAC name is methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID59143820
Molecular FormulaC24H27Cl2NO4
Molecular Weight464.39 g/mol
Exact Mass463.13
IUPAC Namemethyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](N(C)C(=O)OC(C)(C)C)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2NO4/c1-24(2,3)31-23(29)27(4)21-11-9-16(14-7-10-19(25)20(26)13-14)17-8-6-15(12-18(17)21)22(28)30-5/h6-8,10,12-13,16,21H,9,11H2,1-5H3/t16-,21-/m0/s1
InChIKeyNMUVZEVHFPGGMG-KKSFZXQISA-N
XLogP6.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 59143820) is methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)[C@@H](N(C)C(=O)OC(C)(C)C)CC[C@H]2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is NMUVZEVHFPGGMG-KKSFZXQISA-N. The full InChI is InChI=1S/C24H27Cl2NO4/c1-24(2,3)31-23(29)27(4)21-11-9-16(14-7-10-19(25)20(26)13-14)17-8-6-15(12-18(17)21)22(28)30-5/h6-8,10,12-13,16,21H,9,11H2,1-5H3/t16-,21-/m0/s1.
What are the key properties of methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 464.39 g/mol, XLogP of 6.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 59143820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).