methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate

C33H38N2O4 — CID 177457678

IUPACmethyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
SMILESCOC(=O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)/C=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O4/c1-31(2,3)39-30(37)34-22-14-21-32(4,5)28(29(36)38-6)35-33(23-15-8-7-9-16-23)26-19-12-10-17-24(26)25-18-11-13-20-27(25)33/h7-21,28,35H,22H2,1-6H3,(H,34,37)/b21-14-/t28-/m0/s1
InChIKeyYSJXVKAQQYABPG-JGIZHUKKSA-N
MW526.68 g/mol
LogP6.20
Rot. Bonds8

About methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate

methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate (PubChem CID 177457678) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
PubChem CID177457678
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Namemethyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate
SMILESCOC(=O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)/C=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O4/c1-31(2,3)39-30(37)34-22-14-21-32(4,5)28(29(36)38-6)35-33(23-15-8-7-9-16-23)26-19-12-10-17-24(26)25-18-11-13-20-27(25)33/h7-21,28,35H,22H2,1-6H3,(H,34,37)/b21-14-/t28-/m0/s1
InChIKeyYSJXVKAQQYABPG-JGIZHUKKSA-N
XLogP6.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The IUPAC name of methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate (CID 177457678) is methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate.
What is the SMILES notation for methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The canonical SMILES for methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate is COC(=O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(C)(C)/C=C\CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
The InChIKey is YSJXVKAQQYABPG-JGIZHUKKSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-31(2,3)39-30(37)34-22-14-21-32(4,5)28(29(36)38-6)35-33(23-15-8-7-9-16-23)26-19-12-10-17-24(26)25-18-11-13-20-27(25)33/h7-21,28,35H,22H2,1-6H3,(H,34,37)/b21-14-/t28-/m0/s1.
What are the key properties of methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate?
methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate has a molecular weight of 526.68 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(9-phenylfluoren-9-yl)amino]hex-4-enoate is sourced from PubChem (CID 177457678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).