1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide

C28H33N3O4 — CID 174724474

IUPAC1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide
SMILESCOc1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)cc(C(=O)N(C)CC(C)C)c2C)cn1
InChIInChI=1S/C28H33N3O4/c1-18(2)16-31(4)28(34)24-14-22(20-9-7-6-8-10-20)13-23(19(24)3)27(33)30-25(17-32)21-11-12-26(35-5)29-15-21/h6-15,18,25,32H,16-17H2,1-5H3,(H,30,33)/t25-/m1/s1
InChIKeyCTMIJZBYPUEECX-RUZDIDTESA-N
MW475.59 g/mol
LogP4.26
Rot. Bonds9

About 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide

1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide (PubChem CID 174724474) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide
PubChem CID174724474
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide
SMILESCOc1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)cc(C(=O)N(C)CC(C)C)c2C)cn1
InChIInChI=1S/C28H33N3O4/c1-18(2)16-31(4)28(34)24-14-22(20-9-7-6-8-10-20)13-23(19(24)3)27(33)30-25(17-32)21-11-12-26(35-5)29-15-21/h6-15,18,25,32H,16-17H2,1-5H3,(H,30,33)/t25-/m1/s1
InChIKeyCTMIJZBYPUEECX-RUZDIDTESA-N
XLogP4.26
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide (CID 174724474) is 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide is COc1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)cc(C(=O)N(C)CC(C)C)c2C)cn1.
What is the InChIKey of 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide?
The InChIKey is CTMIJZBYPUEECX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N3O4/c1-18(2)16-31(4)28(34)24-14-22(20-9-7-6-8-10-20)13-23(19(24)3)27(33)30-25(17-32)21-11-12-26(35-5)29-15-21/h6-15,18,25,32H,16-17H2,1-5H3,(H,30,33)/t25-/m1/s1.
What are the key properties of 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide?
1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S)-2-hydroxy-1-(6-methoxy-3-pyridinyl)ethyl]-3-N,2-dimethyl-3-N-(2-methylpropyl)-5-phenylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 174724474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).