methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate

C35H38N2O7 — CID 139094288

IUPACmethyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C35H38N2O7/c1-41-24-19-18-23(32(20-24)42-2)21-37-31(34(39)43-3)17-7-5-4-6-16-30(33(37)38)36-35(40)44-22-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h4,6,8-15,18-20,29-31H,5,7,16-17,21-22H2,1-3H3,(H,36,40)/b6-4-/t30-,31-/m0/s1
InChIKeyKZZLNYQOCIENHU-MTUYZVNHSA-N
MW598.70 g/mol
LogP5.61
Rot. Bonds8

About methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate

methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate (PubChem CID 139094288) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate
PubChem CID139094288
Molecular FormulaC35H38N2O7
Molecular Weight598.70 g/mol
Exact Mass598.27
IUPAC Namemethyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1Cc1ccc(OC)cc1OC
InChIInChI=1S/C35H38N2O7/c1-41-24-19-18-23(32(20-24)42-2)21-37-31(34(39)43-3)17-7-5-4-6-16-30(33(37)38)36-35(40)44-22-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h4,6,8-15,18-20,29-31H,5,7,16-17,21-22H2,1-3H3,(H,36,40)/b6-4-/t30-,31-/m0/s1
InChIKeyKZZLNYQOCIENHU-MTUYZVNHSA-N
XLogP5.61
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate with MolForge

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Related Compounds

[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate
CID 42632496
9H-fluoren-9-ylmethyl N-[(2S)-1-[(5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-3-oxo-5,8-dihydro-2H-1,4-diazocin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 24747412
5-(4-(9-Fluorenylmethyloxycarbonyl)aminomethyl-3,5-dimethoxyphenoxy)valeric acid
CID 130773
US9872852, Example 185
CID 117941616
US9850225, Example 1120
CID 118434672
US9872852, Example 186
CID 121460128
US9872852, Example 189
CID 121460130
Fmoc-N-(2,4-dimethoxybenzyl)-Gly-OH
CID 10742066
(S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxo-2H-chromen-4-YL)-propionic acid
CID 11397585
N-Fmoc-N-(2,4,6-trimethoxybenzyl)glycine
CID 56777269
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropyl] acetate
CID 42632497
benzyl N-[2-[[1-[(2,4-dimethoxyphenyl)methylamino]-1-oxononan-2-yl]amino]-2-oxoethyl]carbamate
CID 76317662

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate?
The IUPAC name of methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate (CID 139094288) is methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate.
What is the SMILES notation for methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate?
The canonical SMILES for methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate is COC(=O)[C@@H]1CCC/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N1Cc1ccc(OC)cc1OC.
What is the InChIKey of methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate?
The InChIKey is KZZLNYQOCIENHU-MTUYZVNHSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-41-24-19-18-23(32(20-24)42-2)21-37-31(34(39)43-3)17-7-5-4-6-16-30(33(37)38)36-35(40)44-22-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h4,6,8-15,18-20,29-31H,5,7,16-17,21-22H2,1-3H3,(H,36,40)/b6-4-/t30-,31-/m0/s1.
What are the key properties of methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate?
methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate has a molecular weight of 598.70 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6Z,9S)-1-[(2,4-dimethoxyphenyl)methyl]-9-(9H-fluoren-9-ylmethoxycarbonylamino)-10-oxo-2,3,4,5,8,9-hexahydroazecine-2-carboxylate is sourced from PubChem (CID 139094288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).