(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide

C29H40FN5O5 — CID 177382199

IUPAC(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1F)(C3)C2
InChIInChI=1S/C29H40FN5O5/c1-27-11-18-12-28(2,15-27)17-29(13-18,16-27)33-26(39)32-22-6-5-19(10-21(22)30)25(38)35-9-3-4-20(14-35)24(37)31-8-7-23(36)34-40/h5-6,10,18,20,40H,3-4,7-9,11-17H2,1-2H3,(H,31,37)(H,34,36)(H2,32,33,39)/t18?,20-,27?,28?,29?/m0/s1
InChIKeyMIOXXUYRBIVCQF-YRUNXVSYSA-N
MW557.67 g/mol
LogP3.56
Rot. Bonds7

About (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide

(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide (PubChem CID 177382199) has the molecular formula C29H40FN5O5 and a molecular weight of 557.67 g/mol. Its IUPAC name is (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
PubChem CID177382199
Molecular FormulaC29H40FN5O5
Molecular Weight557.67 g/mol
Exact Mass557.30
IUPAC Name(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1F)(C3)C2
InChIInChI=1S/C29H40FN5O5/c1-27-11-18-12-28(2,15-27)17-29(13-18,16-27)33-26(39)32-22-6-5-19(10-21(22)30)25(38)35-9-3-4-20(14-35)24(37)31-8-7-23(36)34-40/h5-6,10,18,20,40H,3-4,7-9,11-17H2,1-2H3,(H,31,37)(H,34,36)(H2,32,33,39)/t18?,20-,27?,28?,29?/m0/s1
InChIKeyMIOXXUYRBIVCQF-YRUNXVSYSA-N
XLogP3.56
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
CID 175948810
N-[(3S)-1-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorobenzoyl]piperidin-3-yl]formamide
CID 175172225
4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
1-[3-fluoro-4-[(3-fluoro-4-methylphenyl)carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
CID 175485168
1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
CID 175485200
methyl 4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoate
CID 166062751
6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
CID 177382210
N-[3-(4-bromoanilino)-3-oxopropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55951069
N-(2-aminoethyl)-1-(4-bromo-3-fluorobenzoyl)piperidine-3-carboxamide
CID 119385141
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481696
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 166062740

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide (CID 177382199) is (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide is CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1F)(C3)C2.
What is the InChIKey of (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide?
The InChIKey is MIOXXUYRBIVCQF-YRUNXVSYSA-N. The full InChI is InChI=1S/C29H40FN5O5/c1-27-11-18-12-28(2,15-27)17-29(13-18,16-27)33-26(39)32-22-6-5-19(10-21(22)30)25(38)35-9-3-4-20(14-35)24(37)31-8-7-23(36)34-40/h5-6,10,18,20,40H,3-4,7-9,11-17H2,1-2H3,(H,31,37)(H,34,36)(H2,32,33,39)/t18?,20-,27?,28?,29?/m0/s1.
What are the key properties of (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide?
(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 3.56, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide is sourced from PubChem (CID 177382199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).