(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide

C39H35BrN2O4 — CID 24777975

IUPAC(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
SMILESCOCN(C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C39H35BrN2O4/c1-45-28-41(34-25-15-14-24-33(34)40)37(43)36-35(27-46-26-29-16-6-2-7-17-29)42(38(36)44)39(30-18-8-3-9-19-30,31-20-10-4-11-21-31)32-22-12-5-13-23-32/h2-25,35-36H,26-28H2,1H3/t35-,36+/m0/s1
InChIKeyUNTNGGBMQURSJU-MPQUPPDSSA-N
MW675.62 g/mol
LogP7.42
Rot. Bonds12

About (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide

(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide (PubChem CID 24777975) has the molecular formula C39H35BrN2O4 and a molecular weight of 675.62 g/mol. Its IUPAC name is (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
PubChem CID24777975
Molecular FormulaC39H35BrN2O4
Molecular Weight675.62 g/mol
Exact Mass674.18
IUPAC Name(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
SMILESCOCN(C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)c1ccccc1Br
InChIInChI=1S/C39H35BrN2O4/c1-45-28-41(34-25-15-14-24-33(34)40)37(43)36-35(27-46-26-29-16-6-2-7-17-29)42(38(36)44)39(30-18-8-3-9-19-30,31-20-10-4-11-21-31)32-22-12-5-13-23-32/h2-25,35-36H,26-28H2,1H3/t35-,36+/m0/s1
InChIKeyUNTNGGBMQURSJU-MPQUPPDSSA-N
XLogP7.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.62
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 101837420
(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 139038594
(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-(2-bromophenyl)-N-(methoxymethyl)-1-methyl-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide
CID 117847902
(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)azetidine-3-carboxamide
CID 129068292
(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
(4S)-N-(2-bromophenyl)-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 101837419

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide (CID 24777975) is (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide is COCN(C(=O)[C@@H]1C(=O)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1COCc1ccccc1)c1ccccc1Br.
What is the InChIKey of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
The InChIKey is UNTNGGBMQURSJU-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H35BrN2O4/c1-45-28-41(34-25-15-14-24-33(34)40)37(43)36-35(27-46-26-29-16-6-2-7-17-29)42(38(36)44)39(30-18-8-3-9-19-30,31-20-10-4-11-21-31)32-22-12-5-13-23-32/h2-25,35-36H,26-28H2,1H3/t35-,36+/m0/s1.
What are the key properties of (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide?
(3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide has a molecular weight of 675.62 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-bromophenyl)-N-(methoxymethyl)-2-oxo-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide is sourced from PubChem (CID 24777975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).