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

C26H43N3O5 — CID 10073761

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide
SMILESCCCCCc1ccc(OCCCCC(CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIInChI=1S/C26H43N3O5/c1-6-7-8-11-19-13-15-21(16-14-19)34-17-10-9-12-20(18-22(30)29-33)24(31)28-23(25(32)27-5)26(2,3)4/h13-16,20,23,33H,6-12,17-18H2,1-5H3,(H,27,32)(H,28,31)(H,29,30)/t20?,23-/m1/s1
InChIKeyAILNNKVMFUWMQL-GWQXNCQPSA-N
MW477.65 g/mol
LogP3.76
Rot. Bonds15

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

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide (PubChem CID 10073761) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide
PubChem CID10073761
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide
SMILESCCCCCc1ccc(OCCCCC(CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1
InChIInChI=1S/C26H43N3O5/c1-6-7-8-11-19-13-15-21(16-14-19)34-17-10-9-12-20(18-22(30)29-33)24(31)28-23(25(32)27-5)26(2,3)4/h13-16,20,23,33H,6-12,17-18H2,1-5H3,(H,27,32)(H,28,31)(H,29,30)/t20?,23-/m1/s1
InChIKeyAILNNKVMFUWMQL-GWQXNCQPSA-N
XLogP3.76
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.76
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
CID 128564
Pkf-242-484
CID 9886977
SL422
CID 10344307
6-[{(2s)-2-Amino-3-[4-(Benzyloxy)phenyl]propyl}(Hydroxy)amino]-6-Oxohexanoic Acid)
CID 23644581
(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
N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
CID 44293416
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
[Mpa1, D-Tyr(Et)2, Gly(But)3, Gly(But)7]OT
CID 44429300

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-pentylphenoxy)butyl]butanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide (CID 10073761) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)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-pentylphenoxy)butyl]butanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide is CCCCCc1ccc(OCCCCC(CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C)cc1.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide?
The InChIKey is AILNNKVMFUWMQL-GWQXNCQPSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-6-7-8-11-19-13-15-21(16-14-19)34-17-10-9-12-20(18-22(30)29-33)24(31)28-23(25(32)27-5)26(2,3)4/h13-16,20,23,33H,6-12,17-18H2,1-5H3,(H,27,32)(H,28,31)(H,29,30)/t20?,23-/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-pentylphenoxy)butyl]butanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-pentylphenoxy)butyl]butanediamide has a molecular weight of 477.65 g/mol, XLogP of 3.76, 15 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-pentylphenoxy)butyl]butanediamide is sourced from PubChem (CID 10073761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).