3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

C48H54N4O9 — CID 145171342

IUPAC3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESO=C(NO)c1ccc2c(c1)C[C@]1(CC2)CCN(CCCOC(=O)c2ccc3c(c2)C[C@]2(CC3)CCN(CCCOC(=O)c3ccc4c(c3)C[C@@]3(CCNC3=O)CC4)C2=O)C1=O
InChIInChI=1S/C48H54N4O9/c53-40(50-59)34-6-3-31-10-13-47(29-37(31)25-34)16-21-51(44(47)57)19-1-24-61-42(55)36-8-5-33-11-14-48(30-39(33)27-36)17-22-52(45(48)58)20-2-23-60-41(54)35-7-4-32-9-12-46(28-38(32)26-35)15-18-49-43(46)56/h3-8,25-27,59H,1-2,9-24,28-30H2,(H,49,56)(H,50,53)/t46-,47-,48-/m0/s1
InChIKeyQDEFRLXQHMWYQK-QQVWZEJNSA-N
MW830.98 g/mol
LogP4.71
Rot. Bonds11

About 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate

3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (PubChem CID 145171342) has the molecular formula C48H54N4O9 and a molecular weight of 830.98 g/mol. Its IUPAC name is 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.

Molecular Properties

Compound Name3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
PubChem CID145171342
Molecular FormulaC48H54N4O9
Molecular Weight830.98 g/mol
Exact Mass830.39
IUPAC Name3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
SMILESO=C(NO)c1ccc2c(c1)C[C@]1(CC2)CCN(CCCOC(=O)c2ccc3c(c2)C[C@]2(CC3)CCN(CCCOC(=O)c3ccc4c(c3)C[C@@]3(CCNC3=O)CC4)C2=O)C1=O
InChIInChI=1S/C48H54N4O9/c53-40(50-59)34-6-3-31-10-13-47(29-37(31)25-34)16-21-51(44(47)57)19-1-24-61-42(55)36-8-5-33-11-14-48(30-39(33)27-36)17-22-52(45(48)58)20-2-23-60-41(54)35-7-4-32-9-12-46(28-38(32)26-35)15-18-49-43(46)56/h3-8,25-27,59H,1-2,9-24,28-30H2,(H,49,56)(H,50,53)/t46-,47-,48-/m0/s1
InChIKeyQDEFRLXQHMWYQK-QQVWZEJNSA-N
XLogP4.71
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.98
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

methyl 4-[2-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[2-(4-methoxycarbonylphenyl)ethylcarbamoyl]pyrrolidine-3-carbonyl]amino]ethyl]benzoate
CID 171350738
N-hydroxy-2'-oxo-1'-[2-(trifluoromethyl)phenyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxamide;methyl 2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate;methyl 2'-oxo-1'-[2-(trifluoromethyl)phenyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
CID 159849424
1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N-hydroxy-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxamide;methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate;methyl 2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
CID 167709765
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[10-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 10909363
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohexanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 10942188
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[8-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-8-oxooctanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 11018674
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[4-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-4-oxobutanoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 11073201
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[2-[4-[2-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]phenyl]acetyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 16148447
benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[(E)-6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-6-oxohex-3-enoyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 16149721
Benzyl 5-[[6-[2-(4-fluorophenyl)ethylcarbamoyl]-2-[6-[5-[2-(4-fluorophenyl)ethylcarbamoyl]-6-[(5-oxo-5-phenylmethoxypentyl)carbamoyl]-1,3-dihydroisoindole-2-carbonyl]naphthalene-2-carbonyl]-1,3-dihydroisoindole-5-carbonyl]amino]pentanoate
CID 16150064
2-O-[[2-[[3-[[[(2E,3Z)-2-ethylidenehexa-3,5-dienoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] 6-O-[[2-[[3-[[[(Z,2E)-2-ethylidenepent-3-enoyl]amino]methyl]phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate
CID 139318575
Bis[[2-[[3-(benzamidomethyl)phenyl]methylcarbamoyl]phenyl]methyl] naphthalene-2,6-dicarboxylate
CID 139318576

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The IUPAC name of 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate (CID 145171342) is 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate.
What is the SMILES notation for 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The canonical SMILES for 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is O=C(NO)c1ccc2c(c1)C[C@]1(CC2)CCN(CCCOC(=O)c2ccc3c(c2)C[C@]2(CC3)CCN(CCCOC(=O)c3ccc4c(c3)C[C@@]3(CCNC3=O)CC4)C2=O)C1=O.
What is the InChIKey of 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
The InChIKey is QDEFRLXQHMWYQK-QQVWZEJNSA-N. The full InChI is InChI=1S/C48H54N4O9/c53-40(50-59)34-6-3-31-10-13-47(29-37(31)25-34)16-21-51(44(47)57)19-1-24-61-42(55)36-8-5-33-11-14-48(30-39(33)27-36)17-22-52(45(48)58)20-2-23-60-41(54)35-7-4-32-9-12-46(28-38(32)26-35)15-18-49-43(46)56/h3-8,25-27,59H,1-2,9-24,28-30H2,(H,49,56)(H,50,53)/t46-,47-,48-/m0/s1.
What are the key properties of 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate?
3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate has a molecular weight of 830.98 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-6-(hydroxycarbamoyl)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,3'-pyrrolidine]-1'-yl]propyl (7R)-2'-oxo-1'-[3-[(7R)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carbonyl]oxypropyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate is sourced from PubChem (CID 145171342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).