[2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate

C30H36FN3O4 — CID 126629457

IUPAC[2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OCC(C)C)cc1F
InChIInChI=1S/C30H36FN3O4/c1-18(2)16-37-26-11-10-22(14-24(26)29(35)34-15-21-9-8-20(5)25(31)13-21)28-23(7-6-12-33-28)17-38-30(36)27(32)19(3)4/h6-14,18-19,27H,15-17,32H2,1-5H3,(H,34,35)/t27-/m0/s1
InChIKeyDYTSJOQCGCSCBK-MHZLTWQESA-N
MW521.63 g/mol
LogP5.19
Rot. Bonds11

About [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate

[2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 126629457) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID126629457
Molecular FormulaC30H36FN3O4
Molecular Weight521.63 g/mol
Exact Mass521.27
IUPAC Name[2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OCC(C)C)cc1F
InChIInChI=1S/C30H36FN3O4/c1-18(2)16-37-26-11-10-22(14-24(26)29(35)34-15-21-9-8-20(5)25(31)13-21)28-23(7-6-12-33-28)17-38-30(36)27(32)19(3)4/h6-14,18-19,27H,15-17,32H2,1-5H3,(H,34,35)/t27-/m0/s1
InChIKeyDYTSJOQCGCSCBK-MHZLTWQESA-N
XLogP5.19
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (CID 126629457) is [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is Cc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OCC(C)C)cc1F.
What is the InChIKey of [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is DYTSJOQCGCSCBK-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-18(2)16-37-26-11-10-22(14-24(26)29(35)34-15-21-9-8-20(5)25(31)13-21)28-23(7-6-12-33-28)17-38-30(36)27(32)19(3)4/h6-14,18-19,27H,15-17,32H2,1-5H3,(H,34,35)/t27-/m0/s1.
What are the key properties of [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
[2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 521.63 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-4-(2-methylpropoxy)phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 126629457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).