tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate

C32H39Cl2N3O5 — CID 23726912

IUPACtert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate
SMILESCNC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)N1CC/C=C\C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C32H39Cl2N3O5/c1-32(2,3)42-31(40)37-18-16-22-9-6-5-7-17-36(30(39)28(22)37)27(29(38)35-4)19-21-12-14-23(15-13-21)41-20-24-25(33)10-8-11-26(24)34/h5-6,8,10-15,22,27-28H,7,9,16-20H2,1-4H3,(H,35,38)/b6-5-/t22-,27-,28-/m0/s1
InChIKeyONBUJCQKURUOTJ-BIGGWQFWSA-N
MW616.59 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate

tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate (PubChem CID 23726912) has the molecular formula C32H39Cl2N3O5 and a molecular weight of 616.59 g/mol. Its IUPAC name is tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate
PubChem CID23726912
Molecular FormulaC32H39Cl2N3O5
Molecular Weight616.59 g/mol
Exact Mass615.23
IUPAC Nametert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate
SMILESCNC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)N1CC/C=C\C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C32H39Cl2N3O5/c1-32(2,3)42-31(40)37-18-16-22-9-6-5-7-17-36(30(39)28(22)37)27(29(38)35-4)19-21-12-14-23(15-13-21)41-20-24-25(33)10-8-11-26(24)34/h5-6,8,10-15,22,27-28H,7,9,16-20H2,1-4H3,(H,35,38)/b6-5-/t22-,27-,28-/m0/s1
InChIKeyONBUJCQKURUOTJ-BIGGWQFWSA-N
XLogP6.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-7-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 11342203
tert-butyl (3aS,6Z,10aS)-9-[2-(methylamino)-2-oxoethyl]-10-oxo-3,3a,4,5,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate
CID 23726636
3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880366
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
tert-butyl 6-[(3-chloro-2,6-difluorophenyl)methoxy]-1-cyclopentyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58858165
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25130145
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-methylpropan-2-amine
CID 115494711
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424
(2R)-3-(4-hydroxyphenyl)-2-[(3R)-3-[(4-hydroxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]propanoic acid
CID 10814217
sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate
CID 22898791
(4R,5S)-4-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 67939585

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate?
The IUPAC name of tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate (CID 23726912) is tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate is CNC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)N1CC/C=C\C[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C1=O.
What is the InChIKey of tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate?
The InChIKey is ONBUJCQKURUOTJ-BIGGWQFWSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5/c1-32(2,3)42-31(40)37-18-16-22-9-6-5-7-17-36(30(39)28(22)37)27(29(38)35-4)19-21-12-14-23(15-13-21)41-20-24-25(33)10-8-11-26(24)34/h5-6,8,10-15,22,27-28H,7,9,16-20H2,1-4H3,(H,35,38)/b6-5-/t22-,27-,28-/m0/s1.
What are the key properties of tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate?
tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate has a molecular weight of 616.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5Z,10aS)-9-[(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-(methylamino)-1-oxopropan-2-yl]-10-oxo-3,3a,4,7,8,10a-hexahydro-2H-pyrrolo[2,3-c]azonine-1-carboxylate is sourced from PubChem (CID 23726912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).