cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate

C34H55N3O6 — CID 86636514

IUPACcyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate
SMILESCC(C)COC(C)ONC(=O)CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1
InChIInChI=1S/C34H55N3O6/c1-25(2)24-41-26(3)43-37-32(39)18-10-5-4-9-17-31(38)36-29-21-19-27(20-22-29)23-35-33(28-13-7-6-8-14-28)34(40)42-30-15-11-12-16-30/h19-22,25-26,28,30,33,35H,4-18,23-24H2,1-3H3,(H,36,38)(H,37,39)/t26?,33-/m0/s1
InChIKeyOWGRHCRBOYMUNX-VKPSHWPRSA-N
MW601.83 g/mol
LogP6.56
Rot. Bonds19

About cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate

cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate (PubChem CID 86636514) has the molecular formula C34H55N3O6 and a molecular weight of 601.83 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate
PubChem CID86636514
Molecular FormulaC34H55N3O6
Molecular Weight601.83 g/mol
Exact Mass601.41
IUPAC Namecyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate
SMILESCC(C)COC(C)ONC(=O)CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1
InChIInChI=1S/C34H55N3O6/c1-25(2)24-41-26(3)43-37-32(39)18-10-5-4-9-17-31(38)36-29-21-19-27(20-22-29)23-35-33(28-13-7-6-8-14-28)34(40)42-30-15-11-12-16-30/h19-22,25-26,28,30,33,35H,4-18,23-24H2,1-3H3,(H,36,38)(H,37,39)/t26?,33-/m0/s1
InChIKeyOWGRHCRBOYMUNX-VKPSHWPRSA-N
XLogP6.56
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
cyclopentyl 2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 74423775
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate
CID 123438550
cyclopentyl 2-[[4-[[8-(cycloheptylmethoxyamino)-8-oxooctanoyl]amino]phenyl]methyl-methoxyamino]acetate
CID 143322108
cyclopentyl (2S)-2-[[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-(6-methylcyclohexa-2,4-dien-1-yl)acetate
CID 139439369
N-[4-[(propan-2-ylamino)methyl]phenyl]pentanamide
CID 106910393
(2S)-2-cyclohexyl-2-[3-[4-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenoxy]propylamino]acetic acid
CID 173100552
(3-methylcyclopentyl) (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 123605470
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
cyclohexyl 4-(3-methylbutanoylamino)benzoate
CID 17128664
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 123630020

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate?
The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate (CID 86636514) is cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate.
What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate?
The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate is CC(C)COC(C)ONC(=O)CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cc1.
What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate?
The InChIKey is OWGRHCRBOYMUNX-VKPSHWPRSA-N. The full InChI is InChI=1S/C34H55N3O6/c1-25(2)24-41-26(3)43-37-32(39)18-10-5-4-9-17-31(38)36-29-21-19-27(20-22-29)23-35-33(28-13-7-6-8-14-28)34(40)42-30-15-11-12-16-30/h19-22,25-26,28,30,33,35H,4-18,23-24H2,1-3H3,(H,36,38)(H,37,39)/t26?,33-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate?
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate has a molecular weight of 601.83 g/mol, XLogP of 6.56, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[8-[1-(2-methylpropoxy)ethoxyamino]-8-oxooctanoyl]amino]phenyl]methylamino]acetate is sourced from PubChem (CID 86636514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).