1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide

C32H38N6O4 — CID 59569752

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1noc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)c2)n1
InChIInChI=1S/C32H38N6O4/c1-21(2)27-13-24(16-33-18-27)17-34-19-29(39)28(14-23-9-6-5-7-10-23)36-31(40)25-11-8-12-26(15-25)32(41)38(4)20-30-35-22(3)37-42-30/h5-13,15-16,18,21,28-29,34,39H,14,17,19-20H2,1-4H3,(H,36,40)/t28-,29+/m0/s1
InChIKeyGUXURQZTPTWFMQ-URLMMPGGSA-N
MW570.69 g/mol
LogP3.66
Rot. Bonds13

About 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 59569752) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID59569752
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1noc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)c2)n1
InChIInChI=1S/C32H38N6O4/c1-21(2)27-13-24(16-33-18-27)17-34-19-29(39)28(14-23-9-6-5-7-10-23)36-31(40)25-11-8-12-26(15-25)32(41)38(4)20-30-35-22(3)37-42-30/h5-13,15-16,18,21,28-29,34,39H,14,17,19-20H2,1-4H3,(H,36,40)/t28-,29+/m0/s1
InChIKeyGUXURQZTPTWFMQ-URLMMPGGSA-N
XLogP3.66
TPSA133.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

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-propan-2-yl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68669867
5-(difluoromethyl)-1-N-[(2S,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 59570043
5-(diethylamino)-1-N-[(2S,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 59569811
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)-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]-5-pyridin-3-ylbenzene-1,3-dicarboxamide
CID 59569837
1-N-[3-hydroxy-4-[methyl-(5-propan-2-yl-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 68958765
[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
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-[(2R)-2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
CID 25252952
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)-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
[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] dimethyl phosphate
CID 59570023

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide (CID 59569752) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide is Cc1noc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is GUXURQZTPTWFMQ-URLMMPGGSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-21(2)27-13-24(16-33-18-27)17-34-19-29(39)28(14-23-9-6-5-7-10-23)36-31(40)25-11-8-12-26(15-25)32(41)38(4)20-30-35-22(3)37-42-30/h5-13,15-16,18,21,28-29,34,39H,14,17,19-20H2,1-4H3,(H,36,40)/t28-,29+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 570.69 g/mol, XLogP of 3.66, 13 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-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59569752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).