9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate

C41H36N2O7 — CID 10865291

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate
SMILESCOc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C41H36N2O7/c1-46-36-19-18-27(16-17-28-22-37(47-2)39-38(23-28)49-25-50-39)21-35(36)43(40(44)34(42)20-26-10-4-3-5-11-26)41(45)48-24-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33/h3-19,21-23,33-34H,20,24-25,42H2,1-2H3/b17-16-/t34-/m0/s1
InChIKeySEVFQYFOGRYRCW-MAOANKDLSA-N
MW668.75 g/mol
LogP7.45
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate (PubChem CID 10865291) has the molecular formula C41H36N2O7 and a molecular weight of 668.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate
PubChem CID10865291
Molecular FormulaC41H36N2O7
Molecular Weight668.75 g/mol
Exact Mass668.25
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate
SMILESCOc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C41H36N2O7/c1-46-36-19-18-27(16-17-28-22-37(47-2)39-38(23-28)49-25-50-39)21-35(36)43(40(44)34(42)20-26-10-4-3-5-11-26)41(45)48-24-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33/h3-19,21-23,33-34H,20,24-25,42H2,1-2H3/b17-16-/t34-/m0/s1
InChIKeySEVFQYFOGRYRCW-MAOANKDLSA-N
XLogP7.45
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate (CID 10865291) is 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate is COc1ccc(/C=C\c2cc(OC)c3c(c2)OCO3)cc1N(C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate?
The InChIKey is SEVFQYFOGRYRCW-MAOANKDLSA-N. The full InChI is InChI=1S/C41H36N2O7/c1-46-36-19-18-27(16-17-28-22-37(47-2)39-38(23-28)49-25-50-39)21-35(36)43(40(44)34(42)20-26-10-4-3-5-11-26)41(45)48-24-33-31-14-8-6-12-29(31)30-13-7-9-15-32(30)33/h3-19,21-23,33-34H,20,24-25,42H2,1-2H3/b17-16-/t34-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate has a molecular weight of 668.75 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenyl]carbamate is sourced from PubChem (CID 10865291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).