(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide

C132H114N6O9 — CID 139038594

IUPAC(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
SMILESO=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1.O=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1.O=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/3C44H38N2O3/c3*47-42(45(39-29-17-6-18-30-39)31-34-19-7-1-8-20-34)41-40(33-49-32-35-21-9-2-10-22-35)46(43(41)48)44(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h3*1-30,40-41H,31-33H2/t3*40-,41+/m000/s1
InChIKeyFGULXYUUXUEVBS-ZCRMIJBISA-N
MW1928.40 g/mol
LogP24.77
Rot. Bonds36

About (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide

(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide (PubChem CID 139038594) has the molecular formula C132H114N6O9 and a molecular weight of 1928.40 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
PubChem CID139038594
Molecular FormulaC132H114N6O9
Molecular Weight1928.40 g/mol
Exact Mass1926.86
IUPAC Name(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
SMILESO=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1.O=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1.O=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/3C44H38N2O3/c3*47-42(45(39-29-17-6-18-30-39)31-34-19-7-1-8-20-34)41-40(33-49-32-35-21-9-2-10-22-35)46(43(41)48)44(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h3*1-30,40-41H,31-33H2/t3*40-,41+/m000/s1
InChIKeyFGULXYUUXUEVBS-ZCRMIJBISA-N
XLogP24.77
TPSA149.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001928.40
LogP ≤ 524.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932581
(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 101837420
(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 24777975
(3R,4R)-N-methoxy-N-methyl-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 46932582
(3S,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 101837421
(3R,4R)-N-benzyl-1-methyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)azetidine-3-carboxamide
CID 117847899
(3S,4R)-N-benzyl-1-methyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)azetidine-3-carboxamide
CID 117847901
(3S,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)azetidine-3-carboxamide
CID 129061193
(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)azetidine-3-carboxamide
CID 129068291
(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide
CID 140665468
(3S,4R)-N-benzyl-1-methyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)azetidine-3-carboxamide;(3R,4R)-N-benzyl-1-methyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)azetidine-3-carboxamide;(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-1-methyl-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide
CID 159622153

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide (CID 139038594) is (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide is O=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1.O=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1.O=C([C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The InChIKey is FGULXYUUXUEVBS-ZCRMIJBISA-N. The full InChI is InChI=1S/3C44H38N2O3/c3*47-42(45(39-29-17-6-18-30-39)31-34-19-7-1-8-20-34)41-40(33-49-32-35-21-9-2-10-22-35)46(43(41)48)44(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h3*1-30,40-41H,31-33H2/t3*40-,41+/m000/s1.
What are the key properties of (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide has a molecular weight of 1928.40 g/mol, XLogP of 24.77, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide is sourced from PubChem (CID 139038594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).