(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide

C25H33N3O5 — CID 10343996

IUPAC(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIInChI=1S/C25H33N3O5/c1-26-25(31)22(17-19-11-5-2-6-12-19)27-24(30)20(18-23(29)28-32)13-7-4-10-16-33-21-14-8-3-9-15-21/h2-3,5-6,8-9,11-12,14-15,20,22,32H,4,7,10,13,16-18H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t20-,22+/m1/s1
InChIKeyRRLGEVWMENCJGJ-IRLDBZIGSA-N
MW455.56 g/mol
LogP2.61
Rot. Bonds14

About (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide

(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide (PubChem CID 10343996) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide.

Molecular Properties

Compound Name(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide
PubChem CID10343996
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO
InChIInChI=1S/C25H33N3O5/c1-26-25(31)22(17-19-11-5-2-6-12-19)27-24(30)20(18-23(29)28-32)13-7-4-10-16-33-21-14-8-3-9-15-21/h2-3,5-6,8-9,11-12,14-15,20,22,32H,4,7,10,13,16-18H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t20-,22+/m1/s1
InChIKeyRRLGEVWMENCJGJ-IRLDBZIGSA-N
XLogP2.61
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

D-Phenylalanine, (2S)-N-((2R)-2-(2-(3-aminopropyl)phenoxy)propyl)-2-cyclopropylglycyl-N-methyl-D-alanyl-4-fluoro-, (3->1)-lactam
CID 11526696
KH064
CID 446400
N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide
CID 128564
Ulimorelin hydrochloride
CID 56841653
Pkf-242-484
CID 9886977
SL422
CID 10344307
(2S)-N-[(1S,2R)-3-[[(3S,6S)-4,7-dioxo-6-sec-butyl-12-oxa-5,8-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]amino]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 461280
(2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-yl)-N4-hydroxy-2-isobutyl-3-propylsuccinamide
CID 9849669
6-[{(2s)-2-Amino-3-[4-(Benzyloxy)phenyl]propyl}(Hydroxy)amino]-6-Oxohexanoic Acid)
CID 23644581
(2R,3R)-N,2-dihydroxy-N'-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-3-(3-phenylpropyl)butanediamide
CID 10412486
(R)-2-(3-(benzyloxy)propyl)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)succinamide
CID 10478481
(6S,9R,12R)-6-cyclopropyl-21-fluoro-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 11526745

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide?
The IUPAC name of (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide (CID 10343996) is (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide.
What is the SMILES notation for (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide?
The canonical SMILES for (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO.
What is the InChIKey of (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide?
The InChIKey is RRLGEVWMENCJGJ-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-26-25(31)22(17-19-11-5-2-6-12-19)27-24(30)20(18-23(29)28-32)13-7-4-10-16-33-21-14-8-3-9-15-21/h2-3,5-6,8-9,11-12,14-15,20,22,32H,4,7,10,13,16-18H2,1H3,(H,26,31)(H,27,30)(H,28,29)/t20-,22+/m1/s1.
What are the key properties of (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide?
(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide has a molecular weight of 455.56 g/mol, XLogP of 2.61, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(5-phenoxypentyl)butanediamide is sourced from PubChem (CID 10343996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).