2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate

C23H34N8O5 — CID 23730341

IUPAC2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate
SMILESCC(=O)N[C@@H]1CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C23H34N8O5/c1-16(32)25-18-9-10-30(13-18)22(34)36-12-11-31-20(27-28-29-31)19(26-21(33)23(2,3)24)15-35-14-17-7-5-4-6-8-17/h4-8,18-19H,9-15,24H2,1-3H3,(H,25,32)(H,26,33)/t18-,19-/m1/s1
InChIKeyQFFIHUHLUGLDBF-RTBURBONSA-N
MW502.58 g/mol
LogP0.13
Rot. Bonds11

About 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate

2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate (PubChem CID 23730341) has the molecular formula C23H34N8O5 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate
PubChem CID23730341
Molecular FormulaC23H34N8O5
Molecular Weight502.58 g/mol
Exact Mass502.27
IUPAC Name2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate
SMILESCC(=O)N[C@@H]1CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C23H34N8O5/c1-16(32)25-18-9-10-30(13-18)22(34)36-12-11-31-20(27-28-29-31)19(26-21(33)23(2,3)24)15-35-14-17-7-5-4-6-8-17/h4-8,18-19H,9-15,24H2,1-3H3,(H,25,32)(H,26,33)/t18-,19-/m1/s1
InChIKeyQFFIHUHLUGLDBF-RTBURBONSA-N
XLogP0.13
TPSA166.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate
CID 23730340
3-amino-3-methylbutan-2-one;1-phenylethanone;2-[5-(1-phenylmethoxypropan-2-yl)tetrazol-1-yl]ethyl 3-methylpyrrolidine-1-carboxylate
CID 142016974
ethyl 3-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]propanoate;methane
CID 158830993
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane
CID 161302243
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
CID 162031130
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride
CID 157267382
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[1,2-a]pyridazin-9-ium-5-yl]methyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 58783772
2-amino-N-[(1S)-1-(1-benzyltetrazol-5-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;tert-butyl N-[(1S)-2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]carbamate;hydrochloride
CID 158405906
tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate
CID 23404369
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556
2-amino-N-[1-[3-[(2,2-diphenylacetyl)amino]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 21222112
2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate
CID 23730224

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate?
The IUPAC name of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate (CID 23730341) is 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate.
What is the SMILES notation for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate?
The canonical SMILES for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate is CC(=O)N[C@@H]1CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.
What is the InChIKey of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate?
The InChIKey is QFFIHUHLUGLDBF-RTBURBONSA-N. The full InChI is InChI=1S/C23H34N8O5/c1-16(32)25-18-9-10-30(13-18)22(34)36-12-11-31-20(27-28-29-31)19(26-21(33)23(2,3)24)15-35-14-17-7-5-4-6-8-17/h4-8,18-19H,9-15,24H2,1-3H3,(H,25,32)(H,26,33)/t18-,19-/m1/s1.
What are the key properties of 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate?
2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 0.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate is sourced from PubChem (CID 23730341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).