tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate

C33H38Cl3FN4O4S — CID 68912757

IUPACtert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate
SMILESCc1ccc(F)c(O[C@@H]2CCN(c3ncc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)s3)C2)c1Cl
InChIInChI=1S/C33H38Cl3FN4O4S/c1-19-8-11-26(37)29(27(19)35)44-23-12-13-40(18-23)31-38-16-24(46-31)14-21(15-39-32(43)45-33(2,3)4)30(42)41(22-9-10-22)17-20-6-5-7-25(34)28(20)36/h5-8,11,16,21-23H,9-10,12-15,17-18H2,1-4H3,(H,39,43)/t21-,23+/m0/s1
InChIKeyHTHMGSZPRFEQHR-JTHBVZDNSA-N
MW712.12 g/mol
LogP8.08
Rot. Bonds11

About tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate (PubChem CID 68912757) has the molecular formula C33H38Cl3FN4O4S and a molecular weight of 712.12 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate
PubChem CID68912757
Molecular FormulaC33H38Cl3FN4O4S
Molecular Weight712.12 g/mol
Exact Mass710.17
IUPAC Nametert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate
SMILESCc1ccc(F)c(O[C@@H]2CCN(c3ncc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)s3)C2)c1Cl
InChIInChI=1S/C33H38Cl3FN4O4S/c1-19-8-11-26(37)29(27(19)35)44-23-12-13-40(18-23)31-38-16-24(46-31)14-21(15-39-32(43)45-33(2,3)4)30(42)41(22-9-10-22)17-20-6-5-7-25(34)28(20)36/h5-8,11,16,21-23H,9-10,12-15,17-18H2,1-4H3,(H,39,43)/t21-,23+/m0/s1
InChIKeyHTHMGSZPRFEQHR-JTHBVZDNSA-N
XLogP8.08
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.12
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate
CID 68837458
(2S)-2-(aminomethyl)-3-[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
CID 69081610
(2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide
CID 69083020
(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide
CID 24746134
3-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazol-5-yl]-2-cyano-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]prop-2-enamide
CID 69078066
(2R)-2-(aminomethyl)-3-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxy]-1,3-thiazol-5-yl]-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]propanamide
CID 24745806
(1S,5R)-N-cyclopropyl-7-[2-[(3R)-3-(2,6-dichloro-3,4-dimethylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 15980179
(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 68570577
(1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 11563652
(2R)-2-[2-[[3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-2-[[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]amino]ethyl]-3-methylbutanoic acid
CID 69093007
(1S,5R)-N-cyclopropyl-7-[2-[3-[(2,6-dichloro-4-methylphenoxy)methyl]azetidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 11973776
(1R,5S)-N-cyclopropyl-7-[4-[(3S)-3-[2,6-dichloro-4-[(1R)-1-hydroxyethyl]phenoxy]pyrrolidin-1-yl]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 11520496

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate (CID 68912757) is tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate is Cc1ccc(F)c(O[C@@H]2CCN(c3ncc(C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)s3)C2)c1Cl.
What is the InChIKey of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?
The InChIKey is HTHMGSZPRFEQHR-JTHBVZDNSA-N. The full InChI is InChI=1S/C33H38Cl3FN4O4S/c1-19-8-11-26(37)29(27(19)35)44-23-12-13-40(18-23)31-38-16-24(46-31)14-21(15-39-32(43)45-33(2,3)4)30(42)41(22-9-10-22)17-20-6-5-7-25(34)28(20)36/h5-8,11,16,21-23H,9-10,12-15,17-18H2,1-4H3,(H,39,43)/t21-,23+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate has a molecular weight of 712.12 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[2-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 68912757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).