tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate

C27H34Cl2N2O4 — CID 139933175

IUPACtert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(CCC(=O)NCCO)ccc21
InChIInChI=1S/C27H34Cl2N2O4/c1-27(2,3)35-26(34)31(4)24-11-9-19(18-7-10-22(28)23(29)16-18)21-15-17(5-8-20(21)24)6-12-25(33)30-13-14-32/h5,7-8,10,15-16,19,24,32H,6,9,11-14H2,1-4H3,(H,30,33)/t19-,24-/m0/s1
InChIKeyFZEZHRYLGXQXCS-CYFREDJKSA-N
MW521.49 g/mol
LogP5.87
Rot. Bonds7

About tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate

tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate (PubChem CID 139933175) has the molecular formula C27H34Cl2N2O4 and a molecular weight of 521.49 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
PubChem CID139933175
Molecular FormulaC27H34Cl2N2O4
Molecular Weight521.49 g/mol
Exact Mass520.19
IUPAC Nametert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(CCC(=O)NCCO)ccc21
InChIInChI=1S/C27H34Cl2N2O4/c1-27(2,3)35-26(34)31(4)24-11-9-19(18-7-10-22(28)23(29)16-18)21-15-17(5-8-20(21)24)6-12-25(33)30-13-14-32/h5,7-8,10,15-16,19,24,32H,6,9,11-14H2,1-4H3,(H,30,33)/t19-,24-/m0/s1
InChIKeyFZEZHRYLGXQXCS-CYFREDJKSA-N
XLogP5.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate with MolForge

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Related Compounds

methyl (5S,8S)-5-(3,4-dichlorophenyl)-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59143820
tert-butyl N-[(1S,4S)-7-(cyclopropylcarbamoyl)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
CID 59143916
1-chloroethyl N-[(4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate
CID 126702708
4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid
CID 135312082
N-[(4-tert-butylphenyl)methyl]-3-(3,4-dichlorophenyl)propanamide
CID 68937415
N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N,2,2,4,4,6,6-heptamethyl-5-oxoheptanamide
CID 169187571
6-[[11-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylamino]-4,11-dioxoundecanoyl]amino]hexoxy-methylphosphinic acid
CID 157449729
N-(2-cyclohexylsulfanylethyl)-3-(3,4-dichlorophenyl)propanamide
CID 100594412
(2S)-2-amino-N-[(1R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylpropanamide
CID 171044366
(5S,8S)-N-cyclopropyl-5-(3,4-dichlorophenyl)-8-(dimethylamino)-N-methyl-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 59143866
[(5S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methanol
CID 59274170
3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate (CID 139933175) is tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(CCC(=O)NCCO)ccc21.
What is the InChIKey of tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
The InChIKey is FZEZHRYLGXQXCS-CYFREDJKSA-N. The full InChI is InChI=1S/C27H34Cl2N2O4/c1-27(2,3)35-26(34)31(4)24-11-9-19(18-7-10-22(28)23(29)16-18)21-15-17(5-8-20(21)24)6-12-25(33)30-13-14-32/h5,7-8,10,15-16,19,24,32H,6,9,11-14H2,1-4H3,(H,30,33)/t19-,24-/m0/s1.
What are the key properties of tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate?
tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate has a molecular weight of 521.49 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4S)-4-(3,4-dichlorophenyl)-6-[3-(2-hydroxyethylamino)-3-oxopropyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylcarbamate is sourced from PubChem (CID 139933175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).