N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate

C127H150N16O16 — CID 158287442

IUPACN,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)OCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H52N6O6.C42H51N5O6.C42H47N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-5-8-21-45(22-9-6-2)42(52)37-23-29(4)47(44-37)38-20-19-33(43-40(50)35(26-39(49)53-7-3)30-15-11-10-12-16-30)25-36(38)41(51)46-27-32-18-14-13-17-31(32)24-34(46)28-48;1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-18-35(43-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)46-27-34-15-11-10-14-33(34)25-36(46)28-48/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);10-20,23,25,34-35,48H,5-9,21-22,24,26-28H2,1-4H3,(H,43,50);8-19,22-23,26,36,48H,4-7,20-21,24-25,27-28H2,1-3H3,(H,43,49)/t32?,35-;34-,35?;36-/m000/s1
InChIKeyGKYIVASHGWQONR-ZUFKIHCUSA-N
MW2156.69 g/mol
LogP19.75
Rot. Bonds44

About N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate

N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate (PubChem CID 158287442) has the molecular formula C127H150N16O16 and a molecular weight of 2156.69 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate
PubChem CID158287442
Molecular FormulaC127H150N16O16
Molecular Weight2156.69 g/mol
Exact Mass2155.14
IUPAC NameN,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)OCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C43H52N6O6.C42H51N5O6.C42H47N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-5-8-21-45(22-9-6-2)42(52)37-23-29(4)47(44-37)38-20-19-33(43-40(50)35(26-39(49)53-7-3)30-15-11-10-12-16-30)25-36(38)41(51)46-27-32-18-14-13-17-31(32)24-34(46)28-48;1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-18-35(43-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)46-27-34-15-11-10-14-33(34)25-36(46)28-48/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);10-20,23,25,34-35,48H,5-9,21-22,24,26-28H2,1-4H3,(H,43,50);8-19,22-23,26,36,48H,4-7,20-21,24-25,27-28H2,1-3H3,(H,43,49)/t32?,35-;34-,35?;36-/m000/s1
InChIKeyGKYIVASHGWQONR-ZUFKIHCUSA-N
XLogP19.75
TPSA379.15 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002156.69
LogP ≤ 519.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate with MolForge

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Related Compounds

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 157322512
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 159443383
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 161203880
N,N-dibutyl-1-[4-[4-(ethylcarbamoyl)-3-fluorophenyl]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 161421483
N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 71610741
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 71612587
N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 78132531
N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 78133118
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[2-(phenoxymethyl)benzoyl]amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 89660313
N-[4-[3-(2-butylhexanoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 117723933
(4-ethoxyphenyl) 3-[[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamoyl]pentanoate
CID 117724642
methyl N-[11-[butyl-[7-[4-[[4-[2-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-2-oxoethoxy]phenoxy]methyl]phenyl]-6,6-dimethylheptyl]carbamoyl]-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate
CID 123136245

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate?
The IUPAC name of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate (CID 158287442) is N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate.
What is the SMILES notation for N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate?
The canonical SMILES for N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C(CC(=O)OCC)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(c4ccc(OCC)cc4)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate?
The InChIKey is GKYIVASHGWQONR-ZUFKIHCUSA-N. The full InChI is InChI=1S/C43H52N6O6.C42H51N5O6.C42H47N5O4/c1-5-8-20-46(21-9-6-2)43(54)38-22-29(4)49(45-38)39-19-14-33(25-37(39)42(53)48-26-31-13-11-10-12-30(31)23-35(48)28-50)44-41(52)32-24-40(51)47(27-32)34-15-17-36(18-16-34)55-7-3;1-5-8-21-45(22-9-6-2)42(52)37-23-29(4)47(44-37)38-20-19-33(43-40(50)35(26-39(49)53-7-3)30-15-11-10-12-16-30)25-36(38)41(51)46-27-32-18-14-13-17-31(32)24-34(46)28-48;1-4-6-20-45(21-7-5-2)42(51)38-22-29(3)47(44-38)39-19-18-35(43-40(49)24-30-16-17-31-12-8-9-13-32(31)23-30)26-37(39)41(50)46-27-34-15-11-10-14-33(34)25-36(46)28-48/h10-19,22,25,32,35,50H,5-9,20-21,23-24,26-28H2,1-4H3,(H,44,52);10-20,23,25,34-35,48H,5-9,21-22,24,26-28H2,1-4H3,(H,43,50);8-19,22-23,26,36,48H,4-7,20-21,24-25,27-28H2,1-3H3,(H,43,49)/t32?,35-;34-,35?;36-/m000/s1.
What are the key properties of N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate?
N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate has a molecular weight of 2156.69 g/mol, XLogP of 19.75, 44 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-5-methylpyrazole-3-carboxamide;ethyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-3-phenylbutanoate is sourced from PubChem (CID 158287442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).