[5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride

C28H39ClN4O8 — CID 54600783

IUPAC[5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)CC(N)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)CC(C)C)C(=O)C2C31.Cl
InChIInChI=1S/C28H38N4O8.ClH/c1-11(2)7-15(29)27(37)39-9-31-23(33)19-13-5-6-14(20(19)24(31)34)18-17(13)21-22(18)26(36)32(25(21)35)10-40-28(38)16(30)8-12(3)4;/h5-6,11-22H,7-10,29-30H2,1-4H3;1H
InChIKeyQHOXBDOAVDSMEF-UHFFFAOYSA-N
MW595.09 g/mol
LogP0.42
Rot. Bonds10

About [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride

[5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride (PubChem CID 54600783) has the molecular formula C28H39ClN4O8 and a molecular weight of 595.09 g/mol. Its IUPAC name is [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride
PubChem CID54600783
Molecular FormulaC28H39ClN4O8
Molecular Weight595.09 g/mol
Exact Mass594.25
IUPAC Name[5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride
SMILESCC(C)CC(N)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)CC(C)C)C(=O)C2C31.Cl
InChIInChI=1S/C28H38N4O8.ClH/c1-11(2)7-15(29)27(37)39-9-31-23(33)19-13-5-6-14(20(19)24(31)34)18-17(13)21-22(18)26(36)32(25(21)35)10-40-28(38)16(30)8-12(3)4;/h5-6,11-22H,7-10,29-30H2,1-4H3;1H
InChIKeyQHOXBDOAVDSMEF-UHFFFAOYSA-N
XLogP0.42
TPSA179.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.09
LogP ≤ 50.42
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'}

Analyze [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride?
The IUPAC name of [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride (CID 54600783) is [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride.
What is the SMILES notation for [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride?
The canonical SMILES for [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride is CC(C)CC(N)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)CC(C)C)C(=O)C2C31.Cl.
What is the InChIKey of [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride?
The InChIKey is QHOXBDOAVDSMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O8.ClH/c1-11(2)7-15(29)27(37)39-9-31-23(33)19-13-5-6-14(20(19)24(31)34)18-17(13)21-22(18)26(36)32(25(21)35)10-40-28(38)16(30)8-12(3)4;/h5-6,11-22H,7-10,29-30H2,1-4H3;1H.
What are the key properties of [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride?
[5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride has a molecular weight of 595.09 g/mol, XLogP of 0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-amino-4-methylpentanoyl)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-amino-4-methylpentanoate;hydrochloride is sourced from PubChem (CID 54600783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).