benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate

C42H48N2O7 — CID 67826987

IUPACbenzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate
SMILESO=C(NCCc1cccc(C2(OC3(c4cccc(CCNC(=O)OCc5ccccc5)c4)CCCCO3)CCCCO2)c1)OCc1ccccc1
InChIInChI=1S/C42H48N2O7/c45-39(47-31-35-13-3-1-4-14-35)43-25-21-33-17-11-19-37(29-33)41(23-7-9-27-49-41)51-42(24-8-10-28-50-42)38-20-12-18-34(30-38)22-26-44-40(46)48-32-36-15-5-2-6-16-36/h1-6,11-20,29-30H,7-10,21-28,31-32H2,(H,43,45)(H,44,46)
InChIKeyPPCMWFHJLFDYBB-UHFFFAOYSA-N
MW692.85 g/mol
LogP8.05
Rot. Bonds14

About benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate

benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate (PubChem CID 67826987) has the molecular formula C42H48N2O7 and a molecular weight of 692.85 g/mol. Its IUPAC name is benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate
PubChem CID67826987
Molecular FormulaC42H48N2O7
Molecular Weight692.85 g/mol
Exact Mass692.35
IUPAC Namebenzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate
SMILESO=C(NCCc1cccc(C2(OC3(c4cccc(CCNC(=O)OCc5ccccc5)c4)CCCCO3)CCCCO2)c1)OCc1ccccc1
InChIInChI=1S/C42H48N2O7/c45-39(47-31-35-13-3-1-4-14-35)43-25-21-33-17-11-19-37(29-33)41(23-7-9-27-49-41)51-42(24-8-10-28-50-42)38-20-12-18-34(30-38)22-26-44-40(46)48-32-36-15-5-2-6-16-36/h1-6,11-20,29-30H,7-10,21-28,31-32H2,(H,43,45)(H,44,46)
InChIKeyPPCMWFHJLFDYBB-UHFFFAOYSA-N
XLogP8.05
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate (CID 67826987) is benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate is O=C(NCCc1cccc(C2(OC3(c4cccc(CCNC(=O)OCc5ccccc5)c4)CCCCO3)CCCCO2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate?
The InChIKey is PPCMWFHJLFDYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N2O7/c45-39(47-31-35-13-3-1-4-14-35)43-25-21-33-17-11-19-37(29-33)41(23-7-9-27-49-41)51-42(24-8-10-28-50-42)38-20-12-18-34(30-38)22-26-44-40(46)48-32-36-15-5-2-6-16-36/h1-6,11-20,29-30H,7-10,21-28,31-32H2,(H,43,45)(H,44,46).
What are the key properties of benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate?
benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate has a molecular weight of 692.85 g/mol, XLogP of 8.05, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-[2-[2-[3-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 67826987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).