(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide

C31H46FN5O4 — CID 175948810

IUPAC(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
SMILESC[C@]12CC3CC(NC(=O)Nc4ccc(CN5CCC[C@H](C(=O)NCCCCC(=O)NO)C5)cc4F)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C31H46FN5O4/c1-29-13-22-14-30(2,18-29)20-31(15-22,19-29)35-28(40)34-25-9-8-21(12-24(25)32)16-37-11-5-6-23(17-37)27(39)33-10-4-3-7-26(38)36-41/h8-9,12,22-23,41H,3-7,10-11,13-20H2,1-2H3,(H,33,39)(H,36,38)(H2,34,35,40)/t22?,23-,29-,30+,31?/m0/s1
InChIKeyMTISPQGESHYBNU-ISBWYOCKSA-N
MW571.74 g/mol
LogP4.70
Rot. Bonds10

About (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide

(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide (PubChem CID 175948810) has the molecular formula C31H46FN5O4 and a molecular weight of 571.74 g/mol. Its IUPAC name is (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
PubChem CID175948810
Molecular FormulaC31H46FN5O4
Molecular Weight571.74 g/mol
Exact Mass571.35
IUPAC Name(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide
SMILESC[C@]12CC3CC(NC(=O)Nc4ccc(CN5CCC[C@H](C(=O)NCCCCC(=O)NO)C5)cc4F)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C31H46FN5O4/c1-29-13-22-14-30(2,18-29)20-31(15-22,19-29)35-28(40)34-25-9-8-21(12-24(25)32)16-37-11-5-6-23(17-37)27(39)33-10-4-3-7-26(38)36-41/h8-9,12,22-23,41H,3-7,10-11,13-20H2,1-2H3,(H,33,39)(H,36,38)(H2,34,35,40)/t22?,23-,29-,30+,31?/m0/s1
InChIKeyMTISPQGESHYBNU-ISBWYOCKSA-N
XLogP4.70
TPSA122.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.74
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(3S)-1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorobenzoyl]-N-[3-(hydroxyamino)-3-oxopropyl]piperidine-3-carboxamide
CID 177382199
4-[[(3R,5S)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluoro-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800933
1-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]methyl]-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 175857765
6-[[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-3-fluorophenyl]sulfonylamino]-N-hydroxyhexanamide
CID 177382210
N-(2,4-difluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43923132
4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-N-[4-(hydroxyamino)-4-oxobutyl]benzamide
CID 166062740
N-decyl-1-[[4-[[3-(decylcarbamoyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine-3-carboxamide;hydrobromide
CID 67872963
N-(2-aminoethyl)-1-[(4-bromo-3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 81431674
1-[(3,4-dichlorophenyl)methyl]-N-pentylpiperidine-3-carboxamide
CID 43924572
4-[(3,5-dimethyl-1-adamantyl)carbamothioylamino]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
CID 166062812
1-[3-fluoro-4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]-N-[7-(hydroxyamino)-7-oxoheptyl]piperidine-3-carboxamide
CID 175485200
N-[3-(3,4-dimethoxyphenyl)propyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46765225

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide (CID 175948810) is (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide is C[C@]12CC3CC(NC(=O)Nc4ccc(CN5CCC[C@H](C(=O)NCCCCC(=O)NO)C5)cc4F)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide?
The InChIKey is MTISPQGESHYBNU-ISBWYOCKSA-N. The full InChI is InChI=1S/C31H46FN5O4/c1-29-13-22-14-30(2,18-29)20-31(15-22,19-29)35-28(40)34-25-9-8-21(12-24(25)32)16-37-11-5-6-23(17-37)27(39)33-10-4-3-7-26(38)36-41/h8-9,12,22-23,41H,3-7,10-11,13-20H2,1-2H3,(H,33,39)(H,36,38)(H2,34,35,40)/t22?,23-,29-,30+,31?/m0/s1.
What are the key properties of (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide?
(3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide has a molecular weight of 571.74 g/mol, XLogP of 4.70, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-3-fluorophenyl]methyl]-N-[5-(hydroxyamino)-5-oxopentyl]piperidine-3-carboxamide is sourced from PubChem (CID 175948810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).