[5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride

C26H35ClN4O8S2 — CID 54604718

IUPAC[5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride
SMILESCSCCC(N)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)CCSC)C(=O)C2C31.Cl
InChIInChI=1S/C26H34N4O8S2.ClH/c1-39-7-5-13(27)25(35)37-9-29-21(31)17-11-3-4-12(18(17)22(29)32)16-15(11)19-20(16)24(34)30(23(19)33)10-38-26(36)14(28)6-8-40-2;/h3-4,11-20H,5-10,27-28H2,1-2H3;1H
InChIKeyQDHSCSKRSZYKCW-UHFFFAOYSA-N
MW631.17 g/mol
LogP-0.17
Rot. Bonds12

About [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride

[5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride (PubChem CID 54604718) has the molecular formula C26H35ClN4O8S2 and a molecular weight of 631.17 g/mol. Its IUPAC name is [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride.

Molecular Properties

Compound Name[5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride
PubChem CID54604718
Molecular FormulaC26H35ClN4O8S2
Molecular Weight631.17 g/mol
Exact Mass630.16
IUPAC Name[5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride
SMILESCSCCC(N)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)CCSC)C(=O)C2C31.Cl
InChIInChI=1S/C26H34N4O8S2.ClH/c1-39-7-5-13(27)25(35)37-9-29-21(31)17-11-3-4-12(18(17)22(29)32)16-15(11)19-20(16)24(34)30(23(19)33)10-38-26(36)14(28)6-8-40-2;/h3-4,11-20H,5-10,27-28H2,1-2H3;1H
InChIKeyQDHSCSKRSZYKCW-UHFFFAOYSA-N
XLogP-0.17
TPSA179.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride?
The IUPAC name of [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride (CID 54604718) is [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride.
What is the SMILES notation for [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride?
The canonical SMILES for [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride is CSCCC(N)C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(N)CCSC)C(=O)C2C31.Cl.
What is the InChIKey of [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride?
The InChIKey is QDHSCSKRSZYKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O8S2.ClH/c1-39-7-5-13(27)25(35)37-9-29-21(31)17-11-3-4-12(18(17)22(29)32)16-15(11)19-20(16)24(34)30(23(19)33)10-38-26(36)14(28)6-8-40-2;/h3-4,11-20H,5-10,27-28H2,1-2H3;1H.
What are the key properties of [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride?
[5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride has a molecular weight of 631.17 g/mol, XLogP of -0.17, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-amino-4-methylsulfanylbutanoyl)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-methylsulfanylbutanoate;hydrochloride is sourced from PubChem (CID 54604718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).