[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride

C20H23ClN4O8 — CID 54601190

IUPAC[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)CN)C(=O)C2C31
InChIInChI=1S/C20H22N4O8.ClH/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22;/h1-2,7-8,11-16H,3-6,21-22H2;1H
InChIKeyLBKUKUCPMFHNNP-UHFFFAOYSA-N
MW482.88 g/mol
LogP-2.41
Rot. Bonds6

About [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride

[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride (PubChem CID 54601190) has the molecular formula C20H23ClN4O8 and a molecular weight of 482.88 g/mol. Its IUPAC name is [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride
PubChem CID54601190
Molecular FormulaC20H23ClN4O8
Molecular Weight482.88 g/mol
Exact Mass482.12
IUPAC Name[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)CN)C(=O)C2C31
InChIInChI=1S/C20H22N4O8.ClH/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22;/h1-2,7-8,11-16H,3-6,21-22H2;1H
InChIKeyLBKUKUCPMFHNNP-UHFFFAOYSA-N
XLogP-2.41
TPSA179.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 5-2.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride?
The IUPAC name of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride (CID 54601190) is [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride?
The canonical SMILES for [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride is Cl.NCC(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)CN)C(=O)C2C31.
What is the InChIKey of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride?
The InChIKey is LBKUKUCPMFHNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8.ClH/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22;/h1-2,7-8,11-16H,3-6,21-22H2;1H.
What are the key properties of [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride?
[5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride has a molecular weight of 482.88 g/mol, XLogP of -2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate;hydrochloride is sourced from PubChem (CID 54601190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).