(2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid

C31H39F2N5O5S — CID 144913955

IUPAC(2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid
SMILESCCN(C(=O)N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(F)c(F)c3C)N=C(c3nccs3)CC2)[C@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C31H39F2N5O5S/c1-7-38(31(3,4)5)30(42)37-14-13-36(23(17-37)28(39)40)16-19-8-11-22(27-34-12-15-44-27)35-26(24(19)29(41)43-6)20-9-10-21(32)25(33)18(20)2/h9-10,12,15,23,26H,7-8,11,13-14,16-17H2,1-6H3,(H,39,40)/t23-,26-/m0/s1
InChIKeyUFEGTQLFTSVTIH-OZXSUGGESA-N
MW631.75 g/mol
LogP4.83
Rot. Bonds7

About (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid

(2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid (PubChem CID 144913955) has the molecular formula C31H39F2N5O5S and a molecular weight of 631.75 g/mol. Its IUPAC name is (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid
PubChem CID144913955
Molecular FormulaC31H39F2N5O5S
Molecular Weight631.75 g/mol
Exact Mass631.26
IUPAC Name(2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid
SMILESCCN(C(=O)N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(F)c(F)c3C)N=C(c3nccs3)CC2)[C@H](C(=O)O)C1)C(C)(C)C
InChIInChI=1S/C31H39F2N5O5S/c1-7-38(31(3,4)5)30(42)37-14-13-36(23(17-37)28(39)40)16-19-8-11-22(27-34-12-15-44-27)35-26(24(19)29(41)43-6)20-9-10-21(32)25(33)18(20)2/h9-10,12,15,23,26H,7-8,11,13-14,16-17H2,1-6H3,(H,39,40)/t23-,26-/m0/s1
InChIKeyUFEGTQLFTSVTIH-OZXSUGGESA-N
XLogP4.83
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.75
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid
CID 137382803
2-tert-butyl-7-[[2-(2-chloro-4-fluorophenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 123267017
ethyl (4R)-6-[[(2S)-4-[tert-butyl(ethyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 137382809
(8S,8aR)-2-tert-butyl-7-[[(2R,3Z)-2-(2-chloro-3-fluorophenyl)-3-ethoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-8-carboxylic acid
CID 129302388
ethyl 6-[[4-[tert-butyl(methyl)carbamoyl]-2-methoxycarbonylpiperazin-1-yl]methyl]-4-(2-chloro-3-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123535215
4-[4-[[4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-5,6a-dihydro-3aH-pyrrolo[3,2-c]pyrazol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 167215156
(3S)-4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3-fluoro-2,2-dimethylbutanoic acid
CID 170855454
2-[8-[[2-(2-chloro-3-fluorophenyl)-3-methoxycarbonyl-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocin-4-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 123589202
(3S)-4-[[(4R)-4-(4-bromo-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73331415
4-[(3aS,6aS)-4-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazol-1-yl]-3,3-difluoro-2,2-dimethylbutanoic acid
CID 170855521
(2S)-1-[[(4R)-4-(4-chloro-2-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 73330981
methyl 2-(2-chloro-4-fluorophenyl)-4-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]-8-(1,3-thiazol-2-yl)-2,5,6,7-tetrahydroazocine-3-carboxylate
CID 123598282

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid (CID 144913955) is (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid is CCN(C(=O)N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(F)c(F)c3C)N=C(c3nccs3)CC2)[C@H](C(=O)O)C1)C(C)(C)C.
What is the InChIKey of (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid?
The InChIKey is UFEGTQLFTSVTIH-OZXSUGGESA-N. The full InChI is InChI=1S/C31H39F2N5O5S/c1-7-38(31(3,4)5)30(42)37-14-13-36(23(17-37)28(39)40)16-19-8-11-22(27-34-12-15-44-27)35-26(24(19)29(41)43-6)20-9-10-21(32)25(33)18(20)2/h9-10,12,15,23,26H,7-8,11,13-14,16-17H2,1-6H3,(H,39,40)/t23-,26-/m0/s1.
What are the key properties of (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid?
(2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid has a molecular weight of 631.75 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[tert-butyl(ethyl)carbamoyl]-1-[[(2S)-2-(3,4-difluoro-2-methylphenyl)-3-methoxycarbonyl-7-(1,3-thiazol-2-yl)-5,6-dihydro-2H-azepin-4-yl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 144913955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).