methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate

C34H32N2O6 — CID 70868575

IUPACmethyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CO)cc2)cc1)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H32N2O6/c1-21(35-34(40)42-20-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30)31(33(39)41-2)36-32(38)25-17-15-24(16-18-25)23-13-11-22(19-37)12-14-23/h3-18,21,30-31,37H,19-20H2,1-2H3,(H,35,40)(H,36,38)/t21-,31+/m1/s1
InChIKeyZQLPBOFJZZCOPZ-UKPGIYTDSA-N
MW564.64 g/mol
LogP5.04
Rot. Bonds9

About methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate

methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate (PubChem CID 70868575) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate
PubChem CID70868575
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Namemethyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CO)cc2)cc1)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H32N2O6/c1-21(35-34(40)42-20-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30)31(33(39)41-2)36-32(38)25-17-15-24(16-18-25)23-13-11-22(19-37)12-14-23/h3-18,21,30-31,37H,19-20H2,1-2H3,(H,35,40)(H,36,38)/t21-,31+/m1/s1
InChIKeyZQLPBOFJZZCOPZ-UKPGIYTDSA-N
XLogP5.04
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate (CID 70868575) is methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CO)cc2)cc1)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate?
The InChIKey is ZQLPBOFJZZCOPZ-UKPGIYTDSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-21(35-34(40)42-20-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30)31(33(39)41-2)36-32(38)25-17-15-24(16-18-25)23-13-11-22(19-37)12-14-23/h3-18,21,30-31,37H,19-20H2,1-2H3,(H,35,40)(H,36,38)/t21-,31+/m1/s1.
What are the key properties of methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate?
methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate has a molecular weight of 564.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]butanoate is sourced from PubChem (CID 70868575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).