(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide

C24H25N3O5 — CID 10388253

IUPAC(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
InChIInChI=1S/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+,21+/m1/s1
InChIKeyQIEPHWUEHNPMJF-HKBOAZHASA-N
MW435.48 g/mol
LogP1.08
Rot. Bonds9

About (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide

(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide (PubChem CID 10388253) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
PubChem CID10388253
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO
InChIInChI=1S/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+,21+/m1/s1
InChIKeyQIEPHWUEHNPMJF-HKBOAZHASA-N
XLogP1.08
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864193
Hydroxyethylamine-based inhibitor 2
CID 6539259
4-[2-(2-Acetylamino-3-naphtalen-1-YL-propionylamino)-4-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid [1-(1-carbamoyl-2-naphthalen-1-YL-ethylcarbamoyl)-propyl]-amide
CID 447618
(2R,3R)-N'-[(2S)-6-amino-1-oxo-1-(2-phenylethylamino)hexan-2-yl]-N,2-dihydroxy-2-methyl-3-(3-phenylpropyl)butanediamide
CID 44381005
N-[(2R)-1-[[(2R)-1-hydroxy-3-naphthalen-2-ylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 10118326
(2R,3S)-2,N*1*-Dihydroxy-N*4*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-3-naphthalen-2-ylmethyl-succinamide
CID 44337599
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 9866534
(2R,3S)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 10453674
4-[2-Ethoxy-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-acetylamino]-3-hydroxy-6-methyl-heptanoic acid (2-methyl-butyl)-amide
CID 15659150
(3S,4S)-3-hydroxy-4-[[2-methoxy-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]acetyl]amino]-6-methyl-N-[(2S)-2-methylbutyl]heptanamide
CID 15659155
4-[2-Amino-2-(3-naphthalen-1-yl-2-naphthalen-1-ylmethyl-propionylamino)-acetylamino]-3-hydroxy-6-methyl-heptanoic acid (2-methyl-butyl)-amide
CID 15659160
N-butyl-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoyl]amino]heptanamide
CID 44314039

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide (CID 10388253) is (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
The canonical SMILES for (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO.
What is the InChIKey of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
The InChIKey is QIEPHWUEHNPMJF-HKBOAZHASA-N. The full InChI is InChI=1S/C24H25N3O5/c25-22(29)20(14-15-6-2-1-3-7-15)26-23(30)19(21(28)24(31)27-32)13-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,28,32H,13-14H2,(H2,25,29)(H,26,30)(H,27,31)/t19-,20+,21+/m1/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide?
(2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide has a molecular weight of 435.48 g/mol, XLogP of 1.08, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-N',3-dihydroxy-2-(naphthalen-2-ylmethyl)butanediamide is sourced from PubChem (CID 10388253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).