1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C29H36N6O3S — CID 70279382

IUPAC1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCC3C=NN(C)C3)c2)n1
InChIInChI=1S/C29H36N6O3S/c1-20-19-39-27(32-20)18-34(2)29(38)24-11-7-10-23(13-24)28(37)33-25(12-21-8-5-4-6-9-21)26(36)16-30-14-22-15-31-35(3)17-22/h4-11,13,15,19,22,25-26,30,36H,12,14,16-18H2,1-3H3,(H,33,37)/t22?,25-,26+/m0/s1
InChIKeyLIGWZPLOIWCQDR-QMXUZLBISA-N
MW548.71 g/mol
LogP2.56
Rot. Bonds12

About 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 70279382) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID70279382
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCC3C=NN(C)C3)c2)n1
InChIInChI=1S/C29H36N6O3S/c1-20-19-39-27(32-20)18-34(2)29(38)24-11-7-10-23(13-24)28(37)33-25(12-21-8-5-4-6-9-21)26(36)16-30-14-22-15-31-35(3)17-22/h4-11,13,15,19,22,25-26,30,36H,12,14,16-18H2,1-3H3,(H,33,37)/t22?,25-,26+/m0/s1
InChIKeyLIGWZPLOIWCQDR-QMXUZLBISA-N
XLogP2.56
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68961065
1-N-[(2S,3R)-4-[(3,4-dimethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570116
1-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570152
1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 25175994
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-prop-1-en-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569762
1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569859
1-N-[(2R,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569681
1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68960738
methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate
CID 59569975
[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl]-methylcarbamic acid
CID 91425300
1-N-[(2S,3R)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-propan-2-ylphenyl]methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569887
1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570047

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 70279382) is 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCC3C=NN(C)C3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is LIGWZPLOIWCQDR-QMXUZLBISA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-20-19-39-27(32-20)18-34(2)29(38)24-11-7-10-23(13-24)28(37)33-25(12-21-8-5-4-6-9-21)26(36)16-30-14-22-15-31-35(3)17-22/h4-11,13,15,19,22,25-26,30,36H,12,14,16-18H2,1-3H3,(H,33,37)/t22?,25-,26+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 548.71 g/mol, XLogP of 2.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-4-[(2-methyl-3,4-dihydropyrazol-4-yl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 70279382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).