(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid

C36H32N2O5 — CID 68702730

IUPAC(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C36H32N2O5/c39-34(40)21-20-33(36(42)37-23-25-6-2-1-3-7-25)38-35(41)30-14-12-28(13-15-30)29-16-18-32(19-17-29)43-24-26-10-11-27-8-4-5-9-31(27)22-26/h1-19,22,33H,20-21,23-24H2,(H,37,42)(H,38,41)(H,39,40)/t33-/m0/s1
InChIKeyDLWUHASYNXJTBN-XIFFEERXSA-N
MW572.66 g/mol
LogP6.37
Rot. Bonds12

About (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid

(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 68702730) has the molecular formula C36H32N2O5 and a molecular weight of 572.66 g/mol. Its IUPAC name is (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
PubChem CID68702730
Molecular FormulaC36H32N2O5
Molecular Weight572.66 g/mol
Exact Mass572.23
IUPAC Name(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C36H32N2O5/c39-34(40)21-20-33(36(42)37-23-25-6-2-1-3-7-25)38-35(41)30-14-12-28(13-15-30)29-16-18-32(19-17-29)43-24-26-10-11-27-8-4-5-9-31(27)22-26/h1-19,22,33H,20-21,23-24H2,(H,37,42)(H,38,41)(H,39,40)/t33-/m0/s1
InChIKeyDLWUHASYNXJTBN-XIFFEERXSA-N
XLogP6.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68704367
(4S)-5-(benzylamino)-4-[[4-(4-hydroxyphenyl)benzoyl]amino]-5-oxopentanoic acid
CID 68700542
(4S)-5-(benzylamino)-5-oxo-4-[(4-pyridin-4-ylbenzoyl)amino]pentanoic acid
CID 68702256
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
2-[[1-carboxy-5-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801
2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208958
4-phenyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]benzamide
CID 46476162

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid (CID 68702730) is (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(OCc3ccc4ccccc4c3)cc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is DLWUHASYNXJTBN-XIFFEERXSA-N. The full InChI is InChI=1S/C36H32N2O5/c39-34(40)21-20-33(36(42)37-23-25-6-2-1-3-7-25)38-35(41)30-14-12-28(13-15-30)29-16-18-32(19-17-29)43-24-26-10-11-27-8-4-5-9-31(27)22-26/h1-19,22,33H,20-21,23-24H2,(H,37,42)(H,38,41)(H,39,40)/t33-/m0/s1.
What are the key properties of (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid?
(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 572.66 g/mol, XLogP of 6.37, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).