cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate

C22H38N2O5 — CID 57002493

IUPACcyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
SMILESC=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC1CCCC1)C(C)(C)C
InChIInChI=1S/C22H38N2O5/c1-7-10-16(20(26)24-28)17(13-14(2)3)19(25)23-18(22(4,5)6)21(27)29-15-11-8-9-12-15/h7,14-18,28H,1,8-13H2,2-6H3,(H,23,25)(H,24,26)/t16-,17+,18+/m0/s1
InChIKeyORBFGCDUALWZFX-RCCFBDPRSA-N
MW410.56 g/mol
LogP3.36
Rot. Bonds10

About cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate

cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate (PubChem CID 57002493) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
PubChem CID57002493
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Namecyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate
SMILESC=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC1CCCC1)C(C)(C)C
InChIInChI=1S/C22H38N2O5/c1-7-10-16(20(26)24-28)17(13-14(2)3)19(25)23-18(22(4,5)6)21(27)29-15-11-8-9-12-15/h7,14-18,28H,1,8-13H2,2-6H3,(H,23,25)(H,24,26)/t16-,17+,18+/m0/s1
InChIKeyORBFGCDUALWZFX-RCCFBDPRSA-N
XLogP3.36
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate (CID 57002493) is cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate is C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC1CCCC1)C(C)(C)C.
What is the InChIKey of cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
The InChIKey is ORBFGCDUALWZFX-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-7-10-16(20(26)24-28)17(13-14(2)3)19(25)23-18(22(4,5)6)21(27)29-15-11-8-9-12-15/h7,14-18,28H,1,8-13H2,2-6H3,(H,23,25)(H,24,26)/t16-,17+,18+/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate?
cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate has a molecular weight of 410.56 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)hex-5-enoyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 57002493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).