(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide

C24H39N3O5 — CID 10072419

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C24H39N3O5/c1-16(2)17-10-12-19(13-11-17)32-14-8-7-9-18(15-20(28)27-31)22(29)26-21(23(30)25-6)24(3,4)5/h10-13,16,18,21,31H,7-9,14-15H2,1-6H3,(H,25,30)(H,26,29)(H,27,28)/t18-,21-/m1/s1
InChIKeyPJFWFMNFWQFLRK-WIYYLYMNSA-N
MW449.59 g/mol
LogP3.15
Rot. Bonds12

About (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide (PubChem CID 10072419) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide
PubChem CID10072419
Molecular FormulaC24H39N3O5
Molecular Weight449.59 g/mol
Exact Mass449.29
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)C)cc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C24H39N3O5/c1-16(2)17-10-12-19(13-11-17)32-14-8-7-9-18(15-20(28)27-31)22(29)26-21(23(30)25-6)24(3,4)5/h10-13,16,18,21,31H,7-9,14-15H2,1-6H3,(H,25,30)(H,26,29)(H,27,28)/t18-,21-/m1/s1
InChIKeyPJFWFMNFWQFLRK-WIYYLYMNSA-N
XLogP3.15
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.15
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

N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide
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Pkf-242-484
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SL422
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(2R,3S)-N1-((S)-1-(3-phenoxybenzyl)-2-oxoazepan-3-yl)-N4-hydroxy-2-isobutyl-3-propylsuccinamide
CID 9849669
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
(2R,3R)-N,2-dihydroxy-N'-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-3-(3-phenylpropyl)butanediamide
CID 10412486
(2S)-2-amino-3-(2,6-dimethyl-4-phenylmethoxyphenyl)-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
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N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
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For-N(OH)bAla(2R-Bu)-Gly(tBu)-Ph(4-OMe)
CID 44371468
(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 155097042
(9s,12s)-9-(1-Methylethyl)-N-[(8s,11s)-8-[(1s)-1-Methylpropyl]-7,10-Dioxo-2-Oxa-6,9-Diazabicyclo[11.2.2]heptadeca-1(15),13,16-Trien-11-Yl]-7,10-Dioxo-2-Oxa-8,11-Diazabicyclo[12.2.2]octadeca-1(16),14,17-Triene-12-Carboxamide
CID 24755475
[Mpa1, D-Tyr(Et)2, Gly(But)7]OT
CID 44429299

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide (CID 10072419) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(C(C)C)cc1)CC(=O)NO)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide?
The InChIKey is PJFWFMNFWQFLRK-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-16(2)17-10-12-19(13-11-17)32-14-8-7-9-18(15-20(28)27-31)22(29)26-21(23(30)25-6)24(3,4)5/h10-13,16,18,21,31H,7-9,14-15H2,1-6H3,(H,25,30)(H,26,29)(H,27,28)/t18-,21-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide has a molecular weight of 449.59 g/mol, XLogP of 3.15, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-propan-2-ylphenoxy)butyl]butanediamide is sourced from PubChem (CID 10072419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).