benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate

C43H39N3O5 — CID 21352880

IUPACbenzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3=C[C@@H](C(=O)OCc4ccccc4)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3)cc2)C(=O)O1
InChIInChI=1S/C43H39N3O5/c1-31(47)44-27-39-29-45(42(49)51-39)38-24-22-33(23-25-38)34-26-40(41(48)50-30-32-14-6-2-7-15-32)46(28-34)43(35-16-8-3-9-17-35,36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-26,39-40H,27-30H2,1H3,(H,44,47)/t39-,40-/m0/s1
InChIKeyWJWQHZXKYIOZNC-ZAQUEYBZSA-N
MW677.80 g/mol
LogP6.95
Rot. Bonds11

About benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate

benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate (PubChem CID 21352880) has the molecular formula C43H39N3O5 and a molecular weight of 677.80 g/mol. Its IUPAC name is benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
PubChem CID21352880
Molecular FormulaC43H39N3O5
Molecular Weight677.80 g/mol
Exact Mass677.29
IUPAC Namebenzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
SMILESCC(=O)NC[C@H]1CN(c2ccc(C3=C[C@@H](C(=O)OCc4ccccc4)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3)cc2)C(=O)O1
InChIInChI=1S/C43H39N3O5/c1-31(47)44-27-39-29-45(42(49)51-39)38-24-22-33(23-25-38)34-26-40(41(48)50-30-32-14-6-2-7-15-32)46(28-34)43(35-16-8-3-9-17-35,36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-26,39-40H,27-30H2,1H3,(H,44,47)/t39-,40-/m0/s1
InChIKeyWJWQHZXKYIOZNC-ZAQUEYBZSA-N
XLogP6.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate (CID 21352880) is benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate is CC(=O)NC[C@H]1CN(c2ccc(C3=C[C@@H](C(=O)OCc4ccccc4)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3)cc2)C(=O)O1.
What is the InChIKey of benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is WJWQHZXKYIOZNC-ZAQUEYBZSA-N. The full InChI is InChI=1S/C43H39N3O5/c1-31(47)44-27-39-29-45(42(49)51-39)38-24-22-33(23-25-38)34-26-40(41(48)50-30-32-14-6-2-7-15-32)46(28-34)43(35-16-8-3-9-17-35,36-18-10-4-11-19-36)37-20-12-5-13-21-37/h2-26,39-40H,27-30H2,1H3,(H,44,47)/t39-,40-/m0/s1.
What are the key properties of benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 677.80 g/mol, XLogP of 6.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 21352880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).