N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C27H39N5O5 — CID 87638179

IUPACN-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)C(CC1CCCC1)CN(O)C=O)c1ncc(CNCc2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C27H39N5O5/c1-27(2,3)24(31-26(34)20(15-32(35)16-33)10-18-6-4-5-7-18)25-29-14-21(30-25)13-28-12-19-8-9-22-23(11-19)37-17-36-22/h8-9,11,14,16,18,20,24,28,35H,4-7,10,12-13,15,17H2,1-3H3,(H,29,30)(H,31,34)/t20?,24-/m1/s1
InChIKeyJRLYZLJJAQTVQT-PIFIWZBESA-N
MW513.64 g/mol
LogP3.68
Rot. Bonds12

About N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 87638179) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
PubChem CID87638179
Molecular FormulaC27H39N5O5
Molecular Weight513.64 g/mol
Exact Mass513.30
IUPAC NameN-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)C(CC1CCCC1)CN(O)C=O)c1ncc(CNCc2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C27H39N5O5/c1-27(2,3)24(31-26(34)20(15-32(35)16-33)10-18-6-4-5-7-18)25-29-14-21(30-25)13-28-12-19-8-9-22-23(11-19)37-17-36-22/h8-9,11,14,16,18,20,24,28,35H,4-7,10,12-13,15,17H2,1-3H3,(H,29,30)(H,31,34)/t20?,24-/m1/s1
InChIKeyJRLYZLJJAQTVQT-PIFIWZBESA-N
XLogP3.68
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.68
H-Bond Donors ≤ 54
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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Related Compounds

(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-1-[5-(piperidin-1-ylmethyl)-1H-imidazol-2-yl]propyl]-3-[formyl(hydroxy)amino]propanamide
CID 90860717
(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
CID 87639285
(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-1-(6-methyl-1H-benzimidazol-2-yl)propyl]-3-[formyl(hydroxy)amino]propanamide
CID 90746253
(2R)-2-(cyclopentylmethyl)-N-[(1S)-1-(6-fluoro-1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
CID 10180299
2-(cyclopentylmethyl)-N-[(1S)-1-[6-[(dimethylamino)methyl]-1-methylbenzimidazol-2-yl]-2,2-dimethylpropyl]-3-[formyl(hydroxy)amino]propanamide
CID 87639468
N-[(2R)-2-[[[2-(1,3-benzodioxol-5-yl)acetyl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 21019696
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentylacetamide
CID 51271886
(2R)-N-[(2S)-1-[(3S)-3-[(4-cyanophenyl)methylamino]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 78320574
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42411054
5-cyclohexyl-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]pentanoic acid
CID 122056584
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 24746885
3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide
CID 87638180

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 87638179) is N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)C(CC1CCCC1)CN(O)C=O)c1ncc(CNCc2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is JRLYZLJJAQTVQT-PIFIWZBESA-N. The full InChI is InChI=1S/C27H39N5O5/c1-27(2,3)24(31-26(34)20(15-32(35)16-33)10-18-6-4-5-7-18)25-29-14-21(30-25)13-28-12-19-8-9-22-23(11-19)37-17-36-22/h8-9,11,14,16,18,20,24,28,35H,4-7,10,12-13,15,17H2,1-3H3,(H,29,30)(H,31,34)/t20?,24-/m1/s1.
What are the key properties of N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?
N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 513.64 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 87638179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).