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

C50H74N14O11 — CID 161302243

IUPAC4-[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
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1
InChIInChI=1S/C28H37N7O6.C21H33N7O5.CH4/c1-28(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;1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29;/h3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,30,38)(H,31,37);3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30);1H4/t23-;17-;/m11./s1
InChIKeyVHTVJNKBKLAAJW-KOFKYVJCSA-N
MW1047.23 g/mol
LogP3.07
Rot. Bonds30

About 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

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 (PubChem CID 161302243) has the molecular formula C50H74N14O11 and a molecular weight of 1047.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161302243
Molecular FormulaC50H74N14O11
Molecular Weight1047.23 g/mol
Exact Mass1046.57
IUPAC Name4-[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
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1
InChIInChI=1S/C28H37N7O6.C21H33N7O5.CH4/c1-28(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;1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29;/h3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,30,38)(H,31,37);3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30);1H4/t23-;17-;/m11./s1
InChIKeyVHTVJNKBKLAAJW-KOFKYVJCSA-N
XLogP3.07
TPSA339.09 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.23
LogP ≤ 53.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane 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;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 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
2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23577976
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
ethyl 3-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]propanoate;methane
CID 158830993
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-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-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015

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;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCOC(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VHTVJNKBKLAAJW-KOFKYVJCSA-N. The full InChI is InChI=1S/C28H37N7O6.C21H33N7O5.CH4/c1-28(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;1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29;/h3-8,11-14,23H,9-10,15-20,29H2,1-2H3,(H,30,38)(H,31,37);3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30);1H4/t23-;17-;/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;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane?
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 has a molecular weight of 1047.23 g/mol, XLogP of 3.07, 30 rotatable bonds, 7 hydrogen bond donors, and 21 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;2-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate;methane is sourced from PubChem (CID 161302243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).