(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate

C76H86N8O12 — CID 172942405

IUPAC(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
SMILESC=C1C[C@@H](C(=O)N[C@@H](CCC)C(OC)C(=O)NC2CC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)NC1CC1.O/N=C/c1ccccc1
InChIInChI=1S/C38H42N4O6.C31H37N3O5.C7H7NO/c1-3-11-31(34(46-2)36(44)39-25-18-19-25)40-35(43)33-21-38(20-32(41-48-38)24-12-5-4-6-13-24)23-42(33)37(45)47-22-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-4-9-26(28(38-3)30(36)32-20-14-15-20)33-29(35)27-16-19(2)17-34(27)31(37)39-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25;9-8-6-7-4-2-1-3-5-7/h4-10,12-17,25,30-31,33-34H,3,11,18-23H2,1-2H3,(H,39,44)(H,40,43);5-8,10-13,20,25-28H,2,4,9,14-18H2,1,3H3,(H,32,36)(H,33,35);1-6,9H/b;;8-6+/t31-,33-,34?,38+;26-,27-,28?;/m00./s1
InChIKeyHPYAIGIZPZPFLO-HZMLRUNVSA-N
MW1303.57 g/mol
LogP10.79
Rot. Bonds22

About (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate

(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate (PubChem CID 172942405) has the molecular formula C76H86N8O12 and a molecular weight of 1303.57 g/mol. Its IUPAC name is (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate.

Molecular Properties

Compound Name(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
PubChem CID172942405
Molecular FormulaC76H86N8O12
Molecular Weight1303.57 g/mol
Exact Mass1302.64
IUPAC Name(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
SMILESC=C1C[C@@H](C(=O)N[C@@H](CCC)C(OC)C(=O)NC2CC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)NC1CC1.O/N=C/c1ccccc1
InChIInChI=1S/C38H42N4O6.C31H37N3O5.C7H7NO/c1-3-11-31(34(46-2)36(44)39-25-18-19-25)40-35(43)33-21-38(20-32(41-48-38)24-12-5-4-6-13-24)23-42(33)37(45)47-22-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-4-9-26(28(38-3)30(36)32-20-14-15-20)33-29(35)27-16-19(2)17-34(27)31(37)39-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25;9-8-6-7-4-2-1-3-5-7/h4-10,12-17,25,30-31,33-34H,3,11,18-23H2,1-2H3,(H,39,44)(H,40,43);5-8,10-13,20,25-28H,2,4,9,14-18H2,1,3H3,(H,32,36)(H,33,35);1-6,9H/b;;8-6+/t31-,33-,34?,38+;26-,27-,28?;/m00./s1
InChIKeyHPYAIGIZPZPFLO-HZMLRUNVSA-N
XLogP10.79
TPSA248.12 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.57
LogP ≤ 510.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (5S,8S)-3-(3-chlorophenyl)-8-[(3S)-6-cyclopropyl-4-methoxy-5-oxo-3-propylhexanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58331985
(5S,8S)-3-(3-chlorophenyl)-7-(9H-fluoren-9-ylmethoxycarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 58938773
9H-fluoren-9-ylmethyl N-[(2S)-3-(1-benzothiophen-3-yl)-1-[(5S,8S)-3-(3-chlorophenyl)-8-[[(3R)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-1-oxa-2,7-diazaspiro[4.4]non-3-en-7-yl]-1-oxopropan-2-yl]carbamate
CID 123491413
(5S,8S)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-(ethylcarbamoylamino)-3,3-dimethylbutanoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 58332046
(2S)-1-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]-4-methylidenepyrrolidine-2-carboxamide;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;methane;prop-2-enyl N-[(3S)-1-(cyclopropylamino)-2-methylimino-1-oxohexan-3-yl]carbamate
CID 158842888
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(3-methylcyclopentyl)amino]-5-oxopentanoic acid
CID 165461212
9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 21016604
(8S)-3-benzoyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-3,3-dimethyl-2-[[2-(oxan-4-yl)acetyl]amino]butanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 25062434
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
1-[5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68771456
(8S)-7-(3,3-diphenylpropanoyl)-3-[3-(hexanoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
CID 16681941
(5R,8S)-3-(4-methoxyphenyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxylic acid
CID 10992436

Frequently Asked Questions

What is the IUPAC name of (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The IUPAC name of (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate (CID 172942405) is (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate.
What is the SMILES notation for (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The canonical SMILES for (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate is C=C1C[C@@H](C(=O)N[C@@H](CCC)C(OC)C(=O)NC2CC2)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.CCC[C@H](NC(=O)[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)OCC1c2ccccc2-c2ccccc21)C(OC)C(=O)NC1CC1.O/N=C/c1ccccc1.
What is the InChIKey of (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
The InChIKey is HPYAIGIZPZPFLO-HZMLRUNVSA-N. The full InChI is InChI=1S/C38H42N4O6.C31H37N3O5.C7H7NO/c1-3-11-31(34(46-2)36(44)39-25-18-19-25)40-35(43)33-21-38(20-32(41-48-38)24-12-5-4-6-13-24)23-42(33)37(45)47-22-30-28-16-9-7-14-26(28)27-15-8-10-17-29(27)30;1-4-9-26(28(38-3)30(36)32-20-14-15-20)33-29(35)27-16-19(2)17-34(27)31(37)39-18-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25;9-8-6-7-4-2-1-3-5-7/h4-10,12-17,25,30-31,33-34H,3,11,18-23H2,1-2H3,(H,39,44)(H,40,43);5-8,10-13,20,25-28H,2,4,9,14-18H2,1,3H3,(H,32,36)(H,33,35);1-6,9H/b;;8-6+/t31-,33-,34?,38+;26-,27-,28?;/m00./s1.
What are the key properties of (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate?
(NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate has a molecular weight of 1303.57 g/mol, XLogP of 10.79, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-benzylidenehydroxylamine;9H-fluoren-9-ylmethyl (2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (5S,8S)-8-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate is sourced from PubChem (CID 172942405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).