2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C24H39N5O4S — CID 510181

IUPAC2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1
InChIInChI=1S/C24H39N5O4S/c1-24(2,3)21(23(32)28-11-9-27(10-12-28)16-20-25-8-13-34-20)26-22(31)19(15-29(33)17-30)14-18-6-4-5-7-18/h8,13,17-19,21,33H,4-7,9-12,14-16H2,1-3H3,(H,26,31)/t19?,21-/m1/s1
InChIKeyBHDLTTMCLJUXJB-VGAJERRHSA-N
MW493.67 g/mol
LogP2.36
Rot. Bonds10

About 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 510181) has the molecular formula C24H39N5O4S and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID510181
Molecular FormulaC24H39N5O4S
Molecular Weight493.67 g/mol
Exact Mass493.27
IUPAC Name2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1
InChIInChI=1S/C24H39N5O4S/c1-24(2,3)21(23(32)28-11-9-27(10-12-28)16-20-25-8-13-34-20)26-22(31)19(15-29(33)17-30)14-18-6-4-5-7-18/h8,13,17-19,21,33H,4-7,9-12,14-16H2,1-3H3,(H,26,31)/t19?,21-/m1/s1
InChIKeyBHDLTTMCLJUXJB-VGAJERRHSA-N
XLogP2.36
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 510181) is 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1.
What is the InChIKey of 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is BHDLTTMCLJUXJB-VGAJERRHSA-N. The full InChI is InChI=1S/C24H39N5O4S/c1-24(2,3)21(23(32)28-11-9-27(10-12-28)16-20-25-8-13-34-20)26-22(31)19(15-29(33)17-30)14-18-6-4-5-7-18/h8,13,17-19,21,33H,4-7,9-12,14-16H2,1-3H3,(H,26,31)/t19?,21-/m1/s1.
What are the key properties of 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 493.67 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 510181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).