(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide

C44H38N2O3 — CID 140665468

IUPAC(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide
SMILESO=C=C(C(=O)N(Cc1ccccc1)c1ccccc1)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N2O3/c47-32-41(43(48)46(40-29-17-6-18-30-40)31-35-19-7-1-8-20-35)42(34-49-33-36-21-9-2-10-22-36)45-44(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-30,42,45H,31,33-34H2/t42-/m0/s1
InChIKeyGBBAKISYMLIFEP-WBCKFURZSA-N
MW642.80 g/mol
LogP8.14
Rot. Bonds14

About (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide

(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide (PubChem CID 140665468) has the molecular formula C44H38N2O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide.

Molecular Properties

Compound Name(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide
PubChem CID140665468
Molecular FormulaC44H38N2O3
Molecular Weight642.80 g/mol
Exact Mass642.29
IUPAC Name(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide
SMILESO=C=C(C(=O)N(Cc1ccccc1)c1ccccc1)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N2O3/c47-32-41(43(48)46(40-29-17-6-18-30-40)31-35-19-7-1-8-20-35)42(34-49-33-36-21-9-2-10-22-36)45-44(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-30,42,45H,31,33-34H2/t42-/m0/s1
InChIKeyGBBAKISYMLIFEP-WBCKFURZSA-N
XLogP8.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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(3R,4R)-N-benzyl-2-oxo-N-phenyl-4-(phenylmethoxymethyl)-1-tritylazetidine-3-carboxamide
CID 139038594
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benzyl N-[4-[1-benzyl-2-(phenylmethoxymethyl)azetidin-2-yl]phenyl]carbamate
CID 18174839
benzyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 20773898
benzyl (2S)-4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide?
The IUPAC name of (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide (CID 140665468) is (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide.
What is the SMILES notation for (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide?
The canonical SMILES for (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide is O=C=C(C(=O)N(Cc1ccccc1)c1ccccc1)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide?
The InChIKey is GBBAKISYMLIFEP-WBCKFURZSA-N. The full InChI is InChI=1S/C44H38N2O3/c47-32-41(43(48)46(40-29-17-6-18-30-40)31-35-19-7-1-8-20-35)42(34-49-33-36-21-9-2-10-22-36)45-44(37-23-11-3-12-24-37,38-25-13-4-14-26-38)39-27-15-5-16-28-39/h1-30,42,45H,31,33-34H2/t42-/m0/s1.
What are the key properties of (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide?
(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide has a molecular weight of 642.80 g/mol, XLogP of 8.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide is sourced from PubChem (CID 140665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).