cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate

C33H43N3O5S — CID 87346662

IUPACcyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate
SMILESCCC[C@](NC1CCCCC1)(Oc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C33H43N3O5S/c1-2-18-33(35-26-8-4-3-5-9-26,32(38)40-27-10-6-7-11-27)41-28-16-13-23(14-17-28)21-34-22-24-12-15-25-20-30(31(37)36-39)42-29(25)19-24/h12-17,19-20,26-27,34-35,39H,2-11,18,21-22H2,1H3,(H,36,37)/t33-/m0/s1
InChIKeyZPYFBAZLPMUEQK-XIFFEERXSA-N
MW593.79 g/mol
LogP6.59
Rot. Bonds13

About cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate

cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate (PubChem CID 87346662) has the molecular formula C33H43N3O5S and a molecular weight of 593.79 g/mol. Its IUPAC name is cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate
PubChem CID87346662
Molecular FormulaC33H43N3O5S
Molecular Weight593.79 g/mol
Exact Mass593.29
IUPAC Namecyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate
SMILESCCC[C@](NC1CCCCC1)(Oc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)C(=O)OC1CCCC1
InChIInChI=1S/C33H43N3O5S/c1-2-18-33(35-26-8-4-3-5-9-26,32(38)40-27-10-6-7-11-27)41-28-16-13-23(14-17-28)21-34-22-24-12-15-25-20-30(31(37)36-39)42-29(25)19-24/h12-17,19-20,26-27,34-35,39H,2-11,18,21-22H2,1H3,(H,36,37)/t33-/m0/s1
InChIKeyZPYFBAZLPMUEQK-XIFFEERXSA-N
XLogP6.59
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate?
The IUPAC name of cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate (CID 87346662) is cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate?
The canonical SMILES for cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate is CCC[C@](NC1CCCCC1)(Oc1ccc(CNCc2ccc3cc(C(=O)NO)sc3c2)cc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate?
The InChIKey is ZPYFBAZLPMUEQK-XIFFEERXSA-N. The full InChI is InChI=1S/C33H43N3O5S/c1-2-18-33(35-26-8-4-3-5-9-26,32(38)40-27-10-6-7-11-27)41-28-16-13-23(14-17-28)21-34-22-24-12-15-25-20-30(31(37)36-39)42-29(25)19-24/h12-17,19-20,26-27,34-35,39H,2-11,18,21-22H2,1H3,(H,36,37)/t33-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate?
cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate has a molecular weight of 593.79 g/mol, XLogP of 6.59, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-(cyclohexylamino)-2-[4-[[[2-(hydroxycarbamoyl)-1-benzothiophen-6-yl]methylamino]methyl]phenoxy]pentanoate is sourced from PubChem (CID 87346662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).