methyl (2S,4S)-2,4,5-tribenzamidopentanoate

C27H27N3O5 — CID 14566783

IUPACmethyl (2S,4S)-2,4,5-tribenzamidopentanoate
SMILESCOC(=O)[C@H](C[C@@H](CNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H27N3O5/c1-35-27(34)23(30-26(33)21-15-9-4-10-16-21)17-22(29-25(32)20-13-7-3-8-14-20)18-28-24(31)19-11-5-2-6-12-19/h2-16,22-23H,17-18H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t22-,23-/m0/s1
InChIKeyYMJHHVZQKGXNHG-GOTSBHOMSA-N
MW473.53 g/mol
LogP2.58
Rot. Bonds10

About methyl (2S,4S)-2,4,5-tribenzamidopentanoate

methyl (2S,4S)-2,4,5-tribenzamidopentanoate (PubChem CID 14566783) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl (2S,4S)-2,4,5-tribenzamidopentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-2,4,5-tribenzamidopentanoate
PubChem CID14566783
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namemethyl (2S,4S)-2,4,5-tribenzamidopentanoate
SMILESCOC(=O)[C@H](C[C@@H](CNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C27H27N3O5/c1-35-27(34)23(30-26(33)21-15-9-4-10-16-21)17-22(29-25(32)20-13-7-3-8-14-20)18-28-24(31)19-11-5-2-6-12-19/h2-16,22-23H,17-18H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t22-,23-/m0/s1
InChIKeyYMJHHVZQKGXNHG-GOTSBHOMSA-N
XLogP2.58
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-benzamido-4-methylpentanoate
CID 12773376
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2,4,5-tribenzamidopentanoate?
The IUPAC name of methyl (2S,4S)-2,4,5-tribenzamidopentanoate (CID 14566783) is methyl (2S,4S)-2,4,5-tribenzamidopentanoate.
What is the SMILES notation for methyl (2S,4S)-2,4,5-tribenzamidopentanoate?
The canonical SMILES for methyl (2S,4S)-2,4,5-tribenzamidopentanoate is COC(=O)[C@H](C[C@@H](CNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-2,4,5-tribenzamidopentanoate?
The InChIKey is YMJHHVZQKGXNHG-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-35-27(34)23(30-26(33)21-15-9-4-10-16-21)17-22(29-25(32)20-13-7-3-8-14-20)18-28-24(31)19-11-5-2-6-12-19/h2-16,22-23H,17-18H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t22-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-2,4,5-tribenzamidopentanoate?
methyl (2S,4S)-2,4,5-tribenzamidopentanoate has a molecular weight of 473.53 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2,4,5-tribenzamidopentanoate is sourced from PubChem (CID 14566783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).