3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide

C48H47N7O2 — CID 101041498

IUPAC3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide
SMILESCC[C@@H](NC(=O)CC(C)(C)N)C(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C48H47N7O2/c1-4-43(50-44(56)33-47(2,3)49)46(57)54(40-25-15-8-16-26-40)34-35-29-31-36(32-30-35)41-27-17-18-28-42(41)45-51-52-53-55(45)48(37-19-9-5-10-20-37,38-21-11-6-12-22-38)39-23-13-7-14-24-39/h5-32,43H,4,33-34,49H2,1-3H3,(H,50,56)/t43-/m1/s1
InChIKeyBUZUYDUMHGNCPP-VZUYHUTRSA-N
MW753.95 g/mol
LogP8.40
Rot. Bonds14

About 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide

3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide (PubChem CID 101041498) has the molecular formula C48H47N7O2 and a molecular weight of 753.95 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide.

Molecular Properties

Compound Name3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide
PubChem CID101041498
Molecular FormulaC48H47N7O2
Molecular Weight753.95 g/mol
Exact Mass753.38
IUPAC Name3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide
SMILESCC[C@@H](NC(=O)CC(C)(C)N)C(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C48H47N7O2/c1-4-43(50-44(56)33-47(2,3)49)46(57)54(40-25-15-8-16-26-40)34-35-29-31-36(32-30-35)41-27-17-18-28-42(41)45-51-52-53-55(45)48(37-19-9-5-10-20-37,38-21-11-6-12-22-38)39-23-13-7-14-24-39/h5-32,43H,4,33-34,49H2,1-3H3,(H,50,56)/t43-/m1/s1
InChIKeyBUZUYDUMHGNCPP-VZUYHUTRSA-N
XLogP8.40
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide with MolForge

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Related Compounds

N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide
CID 102446199
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
CID 139650872
ethene;[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 91247870
ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
CID 140986332
methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate
CID 19791977
3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
CID 67666532
5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70052454
3-oxo-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]hexanenitrile
CID 139626458
methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate
CID 19792028
ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate
CID 19017743

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide?
The IUPAC name of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide (CID 101041498) is 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide.
What is the SMILES notation for 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide?
The canonical SMILES for 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide is CC[C@@H](NC(=O)CC(C)(C)N)C(=O)N(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide?
The InChIKey is BUZUYDUMHGNCPP-VZUYHUTRSA-N. The full InChI is InChI=1S/C48H47N7O2/c1-4-43(50-44(56)33-47(2,3)49)46(57)54(40-25-15-8-16-26-40)34-35-29-31-36(32-30-35)41-27-17-18-28-42(41)45-51-52-53-55(45)48(37-19-9-5-10-20-37,38-21-11-6-12-22-38)39-23-13-7-14-24-39/h5-32,43H,4,33-34,49H2,1-3H3,(H,50,56)/t43-/m1/s1.
What are the key properties of 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide?
3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide has a molecular weight of 753.95 g/mol, XLogP of 8.40, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[(2R)-1-oxo-1-[N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]anilino]butan-2-yl]butanamide is sourced from PubChem (CID 101041498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).