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

C57H77ClN14O12 — CID 157267382

IUPAC4-[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
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.CNC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C29H39N7O6.C28H37N7O6.ClH/c1-29(2,30-3)27(38)32-24(21-40-20-22-12-6-4-7-13-22)25-33-34-35-36(25)17-19-42-28(39)31-16-10-11-18-41-26(37)23-14-8-5-9-15-23;1-28(2,29)26(37)31-23(20-39-19-21-11-5-3-6-12-21)24-32-33-34-35(24)16-18-41-27(38)30-15-9-10-17-40-25(36)22-13-7-4-8-14-22;/h4-9,12-15,24,30H,10-11,16-21H2,1-3H3,(H,31,39)(H,32,38);3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,30,38)(H,31,37);1H/t24-;23-;/m11./s1
InChIKeyDPHHAZGVKCXVCR-QQPQMUQCSA-N
MW1185.78 g/mol
LogP4.98
Rot. Bonds33

About 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

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 (PubChem CID 157267382) has the molecular formula C57H77ClN14O12 and a molecular weight of 1185.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157267382
Molecular FormulaC57H77ClN14O12
Molecular Weight1185.78 g/mol
Exact Mass1184.55
IUPAC Name4-[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
SMILESCC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.CNC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C29H39N7O6.C28H37N7O6.ClH/c1-29(2,30-3)27(38)32-24(21-40-20-22-12-6-4-7-13-22)25-33-34-35-36(25)17-19-42-28(39)31-16-10-11-18-41-26(37)23-14-8-5-9-15-23;1-28(2,29)26(37)31-23(20-39-19-21-11-5-3-6-12-21)24-32-33-34-35(24)16-18-41-27(38)30-15-9-10-17-40-25(36)22-13-7-4-8-14-22;/h4-9,12-15,24,30H,10-11,16-21H2,1-3H3,(H,31,39)(H,32,38);3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,30,38)(H,31,37);1H/t24-;23-;/m11./s1
InChIKeyDPHHAZGVKCXVCR-QQPQMUQCSA-N
XLogP4.98
TPSA331.17 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.78
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride with MolForge

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Related Compounds

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-[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 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-[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
4-[2-[[(2S)-1-(aminodiazenyl)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropylidene]amino]ethoxycarbonylamino]butyl benzoate
CID 142017052
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-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate
CID 23730224
2-[5-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-1,3-oxazol-4-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23563190

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 benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.CNC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.Cl.
What is the InChIKey of 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?
The InChIKey is DPHHAZGVKCXVCR-QQPQMUQCSA-N. The full InChI is InChI=1S/C29H39N7O6.C28H37N7O6.ClH/c1-29(2,30-3)27(38)32-24(21-40-20-22-12-6-4-7-13-22)25-33-34-35-36(25)17-19-42-28(39)31-16-10-11-18-41-26(37)23-14-8-5-9-15-23;1-28(2,29)26(37)31-23(20-39-19-21-11-5-3-6-12-21)24-32-33-34-35(24)16-18-41-27(38)30-15-9-10-17-40-25(36)22-13-7-4-8-14-22;/h4-9,12-15,24,30H,10-11,16-21H2,1-3H3,(H,31,39)(H,32,38);3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,30,38)(H,31,37);1H/t24-;23-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 1185.78 g/mol, XLogP of 4.98, 33 rotatable bonds, 6 hydrogen bond donors, and 22 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 benzoate;4-[2-[5-[(1S)-1-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethoxycarbonylamino]butyl benzoate;hydrochloride is sourced from PubChem (CID 157267382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).