cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate

C29H41N3O5 — CID 139439369

IUPACcyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC1C=CC=CC1[C@H](NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)C(=O)OC1CCCC1
InChIInChI=1S/C29H41N3O5/c1-21-11-6-9-16-25(21)28(29(35)37-24-14-7-8-15-24)30-20-22-12-10-13-23(19-22)31-26(33)17-4-2-3-5-18-27(34)32-36/h6,9-13,16,19,21,24-25,28,30,36H,2-5,7-8,14-15,17-18,20H2,1H3,(H,31,33)(H,32,34)/t21?,25?,28-/m0/s1
InChIKeyLQIWPACAAUNZAU-SPTTVWGDSA-N
MW511.66 g/mol
LogP4.79
Rot. Bonds14

About cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate

cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate (PubChem CID 139439369) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate
PubChem CID139439369
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Namecyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate
SMILESCC1C=CC=CC1[C@H](NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)C(=O)OC1CCCC1
InChIInChI=1S/C29H41N3O5/c1-21-11-6-9-16-25(21)28(29(35)37-24-14-7-8-15-24)30-20-22-12-10-13-23(19-22)31-26(33)17-4-2-3-5-18-27(34)32-36/h6,9-13,16,19,21,24-25,28,30,36H,2-5,7-8,14-15,17-18,20H2,1H3,(H,31,33)(H,32,34)/t21?,25?,28-/m0/s1
InChIKeyLQIWPACAAUNZAU-SPTTVWGDSA-N
XLogP4.79
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate with MolForge

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Related Compounds

(Z,2S,3E)-3-ethylidene-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]hex-4-enoic acid
CID 139439249
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CID 126698968
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cyclopentyl 2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 74423775
cyclopentyl 2-[[(R)-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 87658971
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate
CID 86636514
2-amino-N-[3-(cyclohexyloxymethyl)phenyl]acetamide;hydrochloride
CID 119306238
2-cyclohexyl-N-[3-[(propan-2-ylamino)methyl]phenyl]acetamide
CID 106910808
cyclopentyl 2-cyclohexyl-2-[[3-[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]phenyl]methylamino]acetate
CID 76677932
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate
CID 123438550
cyclopentyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309315
4-amino-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]pentanamide;hydrochloride
CID 120561478

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate?
The IUPAC name of cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate (CID 139439369) is cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate.
What is the SMILES notation for cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate?
The canonical SMILES for cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate is CC1C=CC=CC1[C@H](NCc1cccc(NC(=O)CCCCCCC(=O)NO)c1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate?
The InChIKey is LQIWPACAAUNZAU-SPTTVWGDSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-21-11-6-9-16-25(21)28(29(35)37-24-14-7-8-15-24)30-20-22-12-10-13-23(19-22)31-26(33)17-4-2-3-5-18-27(34)32-36/h6,9-13,16,19,21,24-25,28,30,36H,2-5,7-8,14-15,17-18,20H2,1H3,(H,31,33)(H,32,34)/t21?,25?,28-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate?
cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate has a molecular weight of 511.66 g/mol, XLogP of 4.79, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate is sourced from PubChem (CID 139439369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).