(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide

C44H38N4O3 — CID 137300457

IUPAC(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide
SMILES[N-]=[N+]=C(C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N4O3/c45-47-41(43(50)48(39-29-17-6-18-30-39)31-34-19-7-1-8-20-34)42(49)40(33-51-32-35-21-9-2-10-22-35)46-44(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h1-30,40,46H,31-33H2/t40-/m0/s1
InChIKeyRCRNURWABMPGRS-FAIXQHPJSA-N
MW670.81 g/mol
LogP7.63
Rot. Bonds15

About (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide

(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide (PubChem CID 137300457) has the molecular formula C44H38N4O3 and a molecular weight of 670.81 g/mol. Its IUPAC name is (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide.

Molecular Properties

Compound Name(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide
PubChem CID137300457
Molecular FormulaC44H38N4O3
Molecular Weight670.81 g/mol
Exact Mass670.29
IUPAC Name(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide
SMILES[N-]=[N+]=C(C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C44H38N4O3/c45-47-41(43(50)48(39-29-17-6-18-30-39)31-34-19-7-1-8-20-34)42(49)40(33-51-32-35-21-9-2-10-22-35)46-44(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h1-30,40,46H,31-33H2/t40-/m0/s1
InChIKeyRCRNURWABMPGRS-FAIXQHPJSA-N
XLogP7.63
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-Diphenylethyl)-9-phenyl-3-(phenylmethoxymethyl)-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 21926510
(3R)-N-benzyl-2-(oxomethylidene)-N-phenyl-4-phenylmethoxy-3-(tritylamino)butanamide
CID 140665468
1-benzyl-3-[(2S)-3-phenylmethoxy-2-(tritylamino)propanoyl]-3H-indol-2-one
CID 25098713
(4S)-N-benzyl-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 101837418
(4S)-N-(2-bromophenyl)-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 101837419
(4S)-N-(2-bromophenyl)-2-diazo-N-(methoxymethyl)-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 135581710
(4S)-2-diazo-N-methoxy-N-methyl-3-oxo-5-phenylmethoxy-4-(tritylamino)pentanamide
CID 135912300

Frequently Asked Questions

What is the IUPAC name of (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide?
The IUPAC name of (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide (CID 137300457) is (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide.
What is the SMILES notation for (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide?
The canonical SMILES for (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide is [N-]=[N+]=C(C(=O)[C@H](COCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide?
The InChIKey is RCRNURWABMPGRS-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H38N4O3/c45-47-41(43(50)48(39-29-17-6-18-30-39)31-34-19-7-1-8-20-34)42(49)40(33-51-32-35-21-9-2-10-22-35)46-44(36-23-11-3-12-24-36,37-25-13-4-14-26-37)38-27-15-5-16-28-38/h1-30,40,46H,31-33H2/t40-/m0/s1.
What are the key properties of (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide?
(4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide has a molecular weight of 670.81 g/mol, XLogP of 7.63, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-benzyl-2-diazo-3-oxo-N-phenyl-5-phenylmethoxy-4-(tritylamino)pentanamide is sourced from PubChem (CID 137300457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).