(2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid

C41H36N2O7 — CID 57404198

IUPAC(2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O)OCc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C41H36N2O7/c44-38(49-26-30-19-21-31(22-20-30)39(45)42-24-29-13-5-2-6-14-29)25-43(37(40(46)47)23-28-11-3-1-4-12-28)41(48)50-27-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h1-22,36-37H,23-27H2,(H,42,45)(H,46,47)/t37-/m0/s1
InChIKeyBLDPXBPEIPXNMH-QNGWXLTQSA-N
MW668.75 g/mol
LogP6.61
Rot. Bonds13

About (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid (PubChem CID 57404198) has the molecular formula C41H36N2O7 and a molecular weight of 668.75 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid
PubChem CID57404198
Molecular FormulaC41H36N2O7
Molecular Weight668.75 g/mol
Exact Mass668.25
IUPAC Name(2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O)OCc1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C41H36N2O7/c44-38(49-26-30-19-21-31(22-20-30)39(45)42-24-29-13-5-2-6-14-29)25-43(37(40(46)47)23-28-11-3-1-4-12-28)41(48)50-27-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h1-22,36-37H,23-27H2,(H,42,45)(H,46,47)/t37-/m0/s1
InChIKeyBLDPXBPEIPXNMH-QNGWXLTQSA-N
XLogP6.61
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid (CID 57404198) is (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid is O=C(CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O)OCc1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is BLDPXBPEIPXNMH-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H36N2O7/c44-38(49-26-30-19-21-31(22-20-30)39(45)42-24-29-13-5-2-6-14-29)25-43(37(40(46)47)23-28-11-3-1-4-12-28)41(48)50-27-36-34-17-9-7-15-32(34)33-16-8-10-18-35(33)36/h1-22,36-37H,23-27H2,(H,42,45)(H,46,47)/t37-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 668.75 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(benzylcarbamoyl)phenyl]methoxy]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 57404198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).