methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate

C30H31N3O3 — CID 10600813

IUPACmethyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2ccncc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C30H31N3O3/c1-20(2)17-28(30(35)36-3)33-29(34)26-12-11-23(32-19-21-13-15-31-16-14-21)18-27(26)25-10-6-8-22-7-4-5-9-24(22)25/h4-16,18,20,28,32H,17,19H2,1-3H3,(H,33,34)/t28-/m0/s1
InChIKeyLWHCLQJQLOAZQI-NDEPHWFRSA-N
MW481.60 g/mol
LogP5.83
Rot. Bonds9

About methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate (PubChem CID 10600813) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate
PubChem CID10600813
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Namemethyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2ccncc2)cc1-c1cccc2ccccc12
InChIInChI=1S/C30H31N3O3/c1-20(2)17-28(30(35)36-3)33-29(34)26-12-11-23(32-19-21-13-15-31-16-14-21)18-27(26)25-10-6-8-22-7-4-5-9-24(22)25/h4-16,18,20,28,32H,17,19H2,1-3H3,(H,33,34)/t28-/m0/s1
InChIKeyLWHCLQJQLOAZQI-NDEPHWFRSA-N
XLogP5.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate (CID 10600813) is methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCc2ccncc2)cc1-c1cccc2ccccc12.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate?
The InChIKey is LWHCLQJQLOAZQI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20(2)17-28(30(35)36-3)33-29(34)26-12-11-23(32-19-21-13-15-31-16-14-21)18-27(26)25-10-6-8-22-7-4-5-9-24(22)25/h4-16,18,20,28,32H,17,19H2,1-3H3,(H,33,34)/t28-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate has a molecular weight of 481.60 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate is sourced from PubChem (CID 10600813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).