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

C36H48ClN11O5 — CID 158405906

IUPAC2-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
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)c1nn[nH]n1.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1.Cl
InChIInChI=1S/C21H26N6O2.C15H21N5O3.ClH/c1-21(2,22)20(28)23-18(15-29-14-17-11-7-4-8-12-17)19-24-25-26-27(19)13-16-9-5-3-6-10-16;1-15(2,3)23-14(21)16-12(13-17-19-20-18-13)10-22-9-11-7-5-4-6-8-11;/h3-12,18H,13-15,22H2,1-2H3,(H,23,28);4-8,12H,9-10H2,1-3H3,(H,16,21)(H,17,18,19,20);1H/t18-;12-;/m11./s1
InChIKeyRKSRWUBEQAKHTD-CYWVVCGSSA-N
MW750.31 g/mol
LogP4.24
Rot. Bonds15

About 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

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 (PubChem CID 158405906) has the molecular formula C36H48ClN11O5 and a molecular weight of 750.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158405906
Molecular FormulaC36H48ClN11O5
Molecular Weight750.31 g/mol
Exact Mass749.35
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)c1nn[nH]n1.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1.Cl
InChIInChI=1S/C21H26N6O2.C15H21N5O3.ClH/c1-21(2,22)20(28)23-18(15-29-14-17-11-7-4-8-12-17)19-24-25-26-27(19)13-16-9-5-3-6-10-16;1-15(2,3)23-14(21)16-12(13-17-19-20-18-13)10-22-9-11-7-5-4-6-8-11;/h3-12,18H,13-15,22H2,1-2H3,(H,23,28);4-8,12H,9-10H2,1-3H3,(H,16,21)(H,17,18,19,20);1H/t18-;12-;/m11./s1
InChIKeyRKSRWUBEQAKHTD-CYWVVCGSSA-N
XLogP4.24
TPSA209.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.31
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

ethyl 3-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]propanoate;methane
CID 158830993
2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-acetamidobutyl)carbamate
CID 23730340
[(1R)-2-phenylmethoxy-1-(2H-tetrazol-5-yl)ethyl]carbamic acid
CID 118308786
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
CID 162031130
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
2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 162046351
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
2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (3R)-3-acetamidopyrrolidine-1-carboxylate
CID 23730341
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
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
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)c1nn[nH]n1.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1Cc1ccccc1.Cl.
What is the InChIKey of 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?
The InChIKey is RKSRWUBEQAKHTD-CYWVVCGSSA-N. The full InChI is InChI=1S/C21H26N6O2.C15H21N5O3.ClH/c1-21(2,22)20(28)23-18(15-29-14-17-11-7-4-8-12-17)19-24-25-26-27(19)13-16-9-5-3-6-10-16;1-15(2,3)23-14(21)16-12(13-17-19-20-18-13)10-22-9-11-7-5-4-6-8-11;/h3-12,18H,13-15,22H2,1-2H3,(H,23,28);4-8,12H,9-10H2,1-3H3,(H,16,21)(H,17,18,19,20);1H/t18-;12-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 750.31 g/mol, XLogP of 4.24, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158405906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).