4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride

C31H46ClN7O6 — CID 162031130

IUPAC4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
SMILESC.CC(C(=O)OCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)c1ccccc1.Cl
InChIInChI=1S/C30H41N7O6.CH4.ClH/c1-22(24-14-8-5-9-15-24)27(38)42-18-11-10-16-32-29(40)43-19-17-37-26(34-35-36-37)25(33-28(39)30(2,3)31)21-41-20-23-12-6-4-7-13-23;;/h4-9,12-15,22,25H,10-11,16-21,31H2,1-3H3,(H,32,40)(H,33,39);1H4;1H/t22?,25-;;/m1../s1
InChIKeyYSZHAWWHYRPCLT-QZQJOMEDSA-N
MW648.21 g/mol
LogP3.70
Rot. Bonds17

About 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride

4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride (PubChem CID 162031130) has the molecular formula C31H46ClN7O6 and a molecular weight of 648.21 g/mol. Its IUPAC name is 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride.

Molecular Properties

Compound Name4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
PubChem CID162031130
Molecular FormulaC31H46ClN7O6
Molecular Weight648.21 g/mol
Exact Mass647.32
IUPAC Name4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride
SMILESC.CC(C(=O)OCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)c1ccccc1.Cl
InChIInChI=1S/C30H41N7O6.CH4.ClH/c1-22(24-14-8-5-9-15-24)27(38)42-18-11-10-16-32-29(40)43-19-17-37-26(34-35-36-37)25(33-28(39)30(2,3)31)21-41-20-23-12-6-4-7-13-23;;/h4-9,12-15,22,25H,10-11,16-21,31H2,1-3H3,(H,32,40)(H,33,39);1H4;1H/t22?,25-;;/m1../s1
InChIKeyYSZHAWWHYRPCLT-QZQJOMEDSA-N
XLogP3.70
TPSA172.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.21
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride with MolForge

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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
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 benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride
CID 157267382
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-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23577976
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 (3R)-3-acetamidopyrrolidine-1-carboxylate
CID 23730341
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
2-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,2-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 76841652
2-[5-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,3-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23563190
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride?
The IUPAC name of 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride (CID 162031130) is 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride.
What is the SMILES notation for 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride?
The canonical SMILES for 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride is C.CC(C(=O)OCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N)c1ccccc1.Cl.
What is the InChIKey of 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride?
The InChIKey is YSZHAWWHYRPCLT-QZQJOMEDSA-N. The full InChI is InChI=1S/C30H41N7O6.CH4.ClH/c1-22(24-14-8-5-9-15-24)27(38)42-18-11-10-16-32-29(40)43-19-17-37-26(34-35-36-37)25(33-28(39)30(2,3)31)21-41-20-23-12-6-4-7-13-23;;/h4-9,12-15,22,25H,10-11,16-21,31H2,1-3H3,(H,32,40)(H,33,39);1H4;1H/t22?,25-;;/m1../s1.
What are the key properties of 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride?
4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride has a molecular weight of 648.21 g/mol, XLogP of 3.70, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl 2-phenylpropanoate;methane;hydrochloride is sourced from PubChem (CID 162031130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).