(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid

C34H35N3O4 — CID 51032472

IUPAC(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid
SMILESCN(CC(=O)Nc1ccccc1/C(=N/[C@H](C(=O)O)[C@@H](CCO)c1ccccc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H35N3O4/c1-37(23-25-13-5-2-6-14-25)24-31(39)35-30-20-12-11-19-29(30)32(27-17-9-4-10-18-27)36-33(34(40)41)28(21-22-38)26-15-7-3-8-16-26/h2-20,28,33,38H,21-24H2,1H3,(H,35,39)(H,40,41)/b36-32+/t28-,33-/m0/s1
InChIKeyBKTRATVFBJTYFD-IKKHCWMJSA-N
MW549.67 g/mol
LogP5.21
Rot. Bonds13

About (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid

(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid (PubChem CID 51032472) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid
PubChem CID51032472
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC Name(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid
SMILESCN(CC(=O)Nc1ccccc1/C(=N/[C@H](C(=O)O)[C@@H](CCO)c1ccccc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C34H35N3O4/c1-37(23-25-13-5-2-6-14-25)24-31(39)35-30-20-12-11-19-29(30)32(27-17-9-4-10-18-27)36-33(34(40)41)28(21-22-38)26-15-7-3-8-16-26/h2-20,28,33,38H,21-24H2,1H3,(H,35,39)(H,40,41)/b36-32+/t28-,33-/m0/s1
InChIKeyBKTRATVFBJTYFD-IKKHCWMJSA-N
XLogP5.21
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[[[2-[[2-[benzyl(methyl)amino]-1-oxidoethylidene]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoate;nickel(2+)
CID 51031876
N-(2-benzoylphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880676
N-(2-aminophenyl)-2-[benzyl(methyl)amino]acetamide
CID 21483014
(2R,3S)-2-[[[2-[[2-(diethylamino)acetyl]amino]phenyl]-phenylmethylidene]amino]-5-oxo-5-[(5S)-2-oxo-5-(phenylcarbamoyl)pyrrolidin-1-yl]-3-phenylpentanoic acid
CID 102300361
2-[benzyl(methyl)amino]-N-naphthalen-1-ylacetamide
CID 8901088
N-benzyl-2-(3,3-diphenylpropanoylamino)-N-methylbenzamide
CID 17311665
2-[[2-[benzyl(methyl)amino]acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 51223505
2-[benzyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 18078396
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
methyl 2-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9040291
2-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzamide
CID 18135121
N-(2-acetylphenyl)-2-[methyl(3-methylbutyl)amino]acetamide
CID 47287860

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid (CID 51032472) is (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid is CN(CC(=O)Nc1ccccc1/C(=N/[C@H](C(=O)O)[C@@H](CCO)c1ccccc1)c1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid?
The InChIKey is BKTRATVFBJTYFD-IKKHCWMJSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-37(23-25-13-5-2-6-14-25)24-31(39)35-30-20-12-11-19-29(30)32(27-17-9-4-10-18-27)36-33(34(40)41)28(21-22-38)26-15-7-3-8-16-26/h2-20,28,33,38H,21-24H2,1H3,(H,35,39)(H,40,41)/b36-32+/t28-,33-/m0/s1.
What are the key properties of (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid?
(2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid has a molecular weight of 549.67 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[[2-[[2-[benzyl(methyl)amino]acetyl]amino]phenyl]-phenylmethylidene]amino]-5-hydroxy-3-phenylpentanoic acid is sourced from PubChem (CID 51032472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).