(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid

C32H29BrN2O5 — CID 68704367

IUPAC(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(OCc3cccc(Br)c3)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C32H29BrN2O5/c33-27-8-4-7-23(19-27)21-40-28-15-13-25(14-16-28)24-9-11-26(12-10-24)31(38)35-29(17-18-30(36)37)32(39)34-20-22-5-2-1-3-6-22/h1-16,19,29H,17-18,20-21H2,(H,34,39)(H,35,38)(H,36,37)/t29-/m0/s1
InChIKeyXVSKQEVOKVKWAD-LJAQVGFWSA-N
MW601.50 g/mol
LogP5.97
Rot. Bonds12

About (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid

(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 68704367) has the molecular formula C32H29BrN2O5 and a molecular weight of 601.50 g/mol. Its IUPAC name is (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
PubChem CID68704367
Molecular FormulaC32H29BrN2O5
Molecular Weight601.50 g/mol
Exact Mass600.13
IUPAC Name(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(OCc3cccc(Br)c3)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C32H29BrN2O5/c33-27-8-4-7-23(19-27)21-40-28-15-13-25(14-16-28)24-9-11-26(12-10-24)31(38)35-29(17-18-30(36)37)32(39)34-20-22-5-2-1-3-6-22/h1-16,19,29H,17-18,20-21H2,(H,34,39)(H,35,38)(H,36,37)/t29-/m0/s1
InChIKeyXVSKQEVOKVKWAD-LJAQVGFWSA-N
XLogP5.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.50
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-(benzylamino)-4-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]benzoyl]amino]-5-oxopentanoic acid
CID 68702730
(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
N-[(2S)-1-(benzylamino)-1,5-dioxopentan-2-yl]-4-bromobenzamide
CID 88910399
tert-butyl 4-[[4-(4-aminophenyl)benzoyl]amino]-5-(benzylamino)-5-oxopentanoate
CID 67333000
(4S)-5-(5-hydroxypentylamino)-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67334230
4-[(3-bromophenyl)methoxy]benzamide
CID 26051380
4-phenyl-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]benzamide
CID 46476162
(4R)-4-[[4-(4-ethylphenyl)benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
CID 59696983
(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid
CID 177371458

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid (CID 68704367) is (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccc(OCc3cccc(Br)c3)cc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is XVSKQEVOKVKWAD-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29BrN2O5/c33-27-8-4-7-23(19-27)21-40-28-15-13-25(14-16-28)24-9-11-26(12-10-24)31(38)35-29(17-18-30(36)37)32(39)34-20-22-5-2-1-3-6-22/h1-16,19,29H,17-18,20-21H2,(H,34,39)(H,35,38)(H,36,37)/t29-/m0/s1.
What are the key properties of (4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid?
(4S)-5-(benzylamino)-4-[[4-[4-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 601.50 g/mol, XLogP of 5.97, 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-[(3-bromophenyl)methoxy]phenyl]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68704367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).