benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate

C37H30N2O7 — CID 126010649

IUPACbenzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
SMILESO=C(N[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1
InChIInChI=1S/C37H30N2O7/c40-35(38-28-17-20-31-30-13-7-8-14-33(30)46-34(31)22-28)32(39-36(41)43-23-26-9-3-1-4-10-26)21-25-15-18-29(19-16-25)45-37(42)44-24-27-11-5-2-6-12-27/h1-20,22,32H,21,23-24H2,(H,38,40)(H,39,41)/t32-/m1/s1
InChIKeyWIZIYQXIAQXDPT-JGCGQSQUSA-N
MW614.65 g/mol
LogP7.78
Rot. Bonds10

About benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate

benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate (PubChem CID 126010649) has the molecular formula C37H30N2O7 and a molecular weight of 614.65 g/mol. Its IUPAC name is benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
PubChem CID126010649
Molecular FormulaC37H30N2O7
Molecular Weight614.65 g/mol
Exact Mass614.21
IUPAC Namebenzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
SMILESO=C(N[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1
InChIInChI=1S/C37H30N2O7/c40-35(38-28-17-20-31-30-13-7-8-14-33(30)46-34(31)22-28)32(39-36(41)43-23-26-9-3-1-4-10-26)21-25-15-18-29(19-16-25)45-37(42)44-24-27-11-5-2-6-12-27/h1-20,22,32H,21,23-24H2,(H,38,40)(H,39,41)/t32-/m1/s1
InChIKeyWIZIYQXIAQXDPT-JGCGQSQUSA-N
XLogP7.78
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.65
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
benzyl [4-[(2R)-3-(5-chloro-2-methylanilino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126005918
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
2-[[2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxycarbonyloxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
CID 15719313
benzyl N-[(2R)-1-oxo-1-(4-phenyldiazenylanilino)-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126008384
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
(4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 91873349
benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126340018
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181

Frequently Asked Questions

What is the IUPAC name of benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The IUPAC name of benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate (CID 126010649) is benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate.
What is the SMILES notation for benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The canonical SMILES for benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate is O=C(N[C@H](Cc1ccc(OC(=O)OCc2ccccc2)cc1)C(=O)Nc1ccc2c(c1)oc1ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
The InChIKey is WIZIYQXIAQXDPT-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H30N2O7/c40-35(38-28-17-20-31-30-13-7-8-14-33(30)46-34(31)22-28)32(39-36(41)43-23-26-9-3-1-4-10-26)21-25-15-18-29(19-16-25)45-37(42)44-24-27-11-5-2-6-12-27/h1-20,22,32H,21,23-24H2,(H,38,40)(H,39,41)/t32-/m1/s1.
What are the key properties of benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate?
benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate has a molecular weight of 614.65 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [4-[(2R)-3-(dibenzofuran-3-ylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate is sourced from PubChem (CID 126010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).