methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate

C18H23IN6O4 — CID 156529829

IUPACmethyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)Cn1nnc(-c2ccccc2)n1)NC(=O)CI
InChIInChI=1S/C18H23IN6O4/c1-29-18(28)14(21-15(26)11-19)9-5-6-10-20-16(27)12-25-23-17(22-24-25)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,20,27)(H,21,26)/t14-/m0/s1
InChIKeyKJXUQLWHHPYYOU-AWEZNQCLSA-N
MW514.32 g/mol
LogP0.72
Rot. Bonds11

About methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate

methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate (PubChem CID 156529829) has the molecular formula C18H23IN6O4 and a molecular weight of 514.32 g/mol. Its IUPAC name is methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate
PubChem CID156529829
Molecular FormulaC18H23IN6O4
Molecular Weight514.32 g/mol
Exact Mass514.08
IUPAC Namemethyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)Cn1nnc(-c2ccccc2)n1)NC(=O)CI
InChIInChI=1S/C18H23IN6O4/c1-29-18(28)14(21-15(26)11-19)9-5-6-10-20-16(27)12-25-23-17(22-24-25)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,20,27)(H,21,26)/t14-/m0/s1
InChIKeyKJXUQLWHHPYYOU-AWEZNQCLSA-N
XLogP0.72
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 119498184
N-(2-methoxyethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 3188669
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(3-phenylpropyl)acetamide
CID 36657700
2-amino-N-[4-(5-phenyltetrazol-2-yl)butyl]acetamide
CID 177376612
2-amino-N-[6-(5-phenyltetrazol-2-yl)hexyl]acetamide
CID 177376609
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634196
methyl (2R)-2,6-bis[(2-phenoxyacetyl)amino]hexanoate
CID 7897076
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 43033026
3-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119221158
N-(3,3-diphenylpropyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 7491021
N-[(2R)-2-(ethylamino)propyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 120651901
N-(3,5-dimethoxyphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 16508187

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate (CID 156529829) is methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)Cn1nnc(-c2ccccc2)n1)NC(=O)CI.
What is the InChIKey of methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate?
The InChIKey is KJXUQLWHHPYYOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23IN6O4/c1-29-18(28)14(21-15(26)11-19)9-5-6-10-20-16(27)12-25-23-17(22-24-25)13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,20,27)(H,21,26)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate?
methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate has a molecular weight of 514.32 g/mol, XLogP of 0.72, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-iodoacetyl)amino]-6-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 156529829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).