4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C121H141ClN18O15 — CID 157407594

IUPAC4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4Cl)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC(C(=O)O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(C)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H49ClN6O5.C40H47N5O6.C39H45N7O4/c1-4-6-18-46(19-7-5-2)42(54)37-20-28(3)49(45-37)38-17-16-33(23-35(38)41(53)48-26-30-13-9-8-12-29(30)21-34(48)27-50)44-40(52)32-22-39(51)47(25-32)24-31-14-10-11-15-36(31)43;1-4-6-19-43(20-7-5-2)39(49)35-21-27(3)45(42-35)36-18-17-31(41-37(47)24-33(40(50)51)28-13-9-8-10-14-28)23-34(36)38(48)44-25-30-16-12-11-15-29(30)22-32(44)26-46;1-5-7-17-43(18-8-6-2)39(50)33-19-27(4)46(42-33)35-15-14-30(40-37(48)34-24-44-22-26(3)13-16-36(44)41-34)21-32(35)38(49)45-23-29-12-10-9-11-28(29)20-31(45)25-47/h8-17,20,23,32,34,50H,4-7,18-19,21-22,24-27H2,1-3H3,(H,44,52);8-18,21,23,32-33,46H,4-7,19-20,22,24-26H2,1-3H3,(H,41,47)(H,50,51);9-16,19,21-22,24,31,47H,5-8,17-18,20,23,25H2,1-4H3,(H,40,48)/t32?,34-;32-,33?;31-/m000/s1
InChIKeyBNXFUJFHSRSFPK-PYZOJRKYSA-N
MW2123.02 g/mol
LogP18.39
Rot. Bonds41

About 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 157407594) has the molecular formula C121H141ClN18O15 and a molecular weight of 2123.02 g/mol. Its IUPAC name is 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID157407594
Molecular FormulaC121H141ClN18O15
Molecular Weight2123.02 g/mol
Exact Mass2121.05
IUPAC Name4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4Cl)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC(C(=O)O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(C)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C42H49ClN6O5.C40H47N5O6.C39H45N7O4/c1-4-6-18-46(19-7-5-2)42(54)37-20-28(3)49(45-37)38-17-16-33(23-35(38)41(53)48-26-30-13-9-8-12-29(30)21-34(48)27-50)44-40(52)32-22-39(51)47(25-32)24-31-14-10-11-15-36(31)43;1-4-6-19-43(20-7-5-2)39(49)35-21-27(3)45(42-35)36-18-17-31(41-37(47)24-33(40(50)51)28-13-9-8-10-14-28)23-34(36)38(48)44-25-30-16-12-11-15-29(30)22-32(44)26-46;1-5-7-17-43(18-8-6-2)39(50)33-19-27(4)46(42-33)35-15-14-30(40-37(48)34-24-44-22-26(3)13-16-36(44)41-34)21-32(35)38(49)45-23-29-12-10-9-11-28(29)20-31(45)25-47/h8-17,20,23,32,34,50H,4-7,18-19,21-22,24-27H2,1-3H3,(H,44,52);8-18,21,23,32-33,46H,4-7,19-20,22,24-26H2,1-3H3,(H,41,47)(H,50,51);9-16,19,21-22,24,31,47H,5-8,17-18,20,23,25H2,1-4H3,(H,40,48)/t32?,34-;32-,33?;31-/m000/s1
InChIKeyBNXFUJFHSRSFPK-PYZOJRKYSA-N
XLogP18.39
TPSA398.22 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002123.02
LogP ≤ 518.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

CID 158378099
CID 158378099
6-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-b]pyridazine-2-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide
CID 161048459
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 71611115
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 71612340
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 78132655
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 78133038
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[3-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 123591318
N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 131972008
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[hydroxy-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 131976659
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 137465413
6-chloro-N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]imidazo[1,2-a]pyridine-2-carboxamide;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-phenyl-1,3-oxazole-4-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-hydroxy-2-phenylbutanoyl)amino]phenyl]-5-methylpyrazole-3-carboxamide
CID 157072858
(3S)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;(3R)-1-[(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)-4-hydroxybutan-1-one;1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyridazin-3-ylamino)indazole-3-carboxamide;methane
CID 158335257

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 157407594) is 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)C3CC(=O)N(Cc4ccccc4Cl)C3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)CC(C(=O)O)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)c3cn4cc(C)ccc4n3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is BNXFUJFHSRSFPK-PYZOJRKYSA-N. The full InChI is InChI=1S/C42H49ClN6O5.C40H47N5O6.C39H45N7O4/c1-4-6-18-46(19-7-5-2)42(54)37-20-28(3)49(45-37)38-17-16-33(23-35(38)41(53)48-26-30-13-9-8-12-29(30)21-34(48)27-50)44-40(52)32-22-39(51)47(25-32)24-31-14-10-11-15-36(31)43;1-4-6-19-43(20-7-5-2)39(49)35-21-27(3)45(42-35)36-18-17-31(41-37(47)24-33(40(50)51)28-13-9-8-10-14-28)23-34(36)38(48)44-25-30-16-12-11-15-29(30)22-32(44)26-46;1-5-7-17-43(18-8-6-2)39(50)33-19-27(4)46(42-33)35-15-14-30(40-37(48)34-24-44-22-26(3)13-16-36(44)41-34)21-32(35)38(49)45-23-29-12-10-9-11-28(29)20-31(45)25-47/h8-17,20,23,32,34,50H,4-7,18-19,21-22,24-27H2,1-3H3,(H,44,52);8-18,21,23,32-33,46H,4-7,19-20,22,24-26H2,1-3H3,(H,41,47)(H,50,51);9-16,19,21-22,24,31,47H,5-8,17-18,20,23,25H2,1-4H3,(H,40,48)/t32?,34-;32-,33?;31-/m000/s1.
What are the key properties of 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 2123.02 g/mol, XLogP of 18.39, 41 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]anilino]-4-oxo-2-phenylbutanoic acid;N-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide;N,N-dibutyl-1-[4-[[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 157407594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).