(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane

C26H39N5O5S — CID 144867468

IUPAC(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane
SMILESCC.CCN(N)/C=C(\N)CCC(CC(=O)O)c1ccc(C)c(CN2CCOc3ncccc3S2(=O)=O)c1
InChIInChI=1S/C24H33N5O5S.C2H6/c1-3-28(26)16-21(25)9-8-19(14-23(30)31)18-7-6-17(2)20(13-18)15-29-11-12-34-24-22(35(29,32)33)5-4-10-27-24;1-2/h4-7,10,13,16,19H,3,8-9,11-12,14-15,25-26H2,1-2H3,(H,30,31);1-2H3/b21-16-;
InChIKeyZYJYIHJFQIOLCC-PLMZOXRSSA-N
MW533.70 g/mol
LogP3.33
Rot. Bonds10

About (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane

(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane (PubChem CID 144867468) has the molecular formula C26H39N5O5S and a molecular weight of 533.70 g/mol. Its IUPAC name is (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane.

Molecular Properties

Compound Name(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane
PubChem CID144867468
Molecular FormulaC26H39N5O5S
Molecular Weight533.70 g/mol
Exact Mass533.27
IUPAC Name(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane
SMILESCC.CCN(N)/C=C(\N)CCC(CC(=O)O)c1ccc(C)c(CN2CCOc3ncccc3S2(=O)=O)c1
InChIInChI=1S/C24H33N5O5S.C2H6/c1-3-28(26)16-21(25)9-8-19(14-23(30)31)18-7-6-17(2)20(13-18)15-29-11-12-34-24-22(35(29,32)33)5-4-10-27-24;1-2/h4-7,10,13,16,19H,3,8-9,11-12,14-15,25-26H2,1-2H3,(H,30,31);1-2H3/b21-16-;
InChIKeyZYJYIHJFQIOLCC-PLMZOXRSSA-N
XLogP3.33
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane?
The IUPAC name of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane (CID 144867468) is (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane.
What is the SMILES notation for (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane?
The canonical SMILES for (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane is CC.CCN(N)/C=C(\N)CCC(CC(=O)O)c1ccc(C)c(CN2CCOc3ncccc3S2(=O)=O)c1.
What is the InChIKey of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane?
The InChIKey is ZYJYIHJFQIOLCC-PLMZOXRSSA-N. The full InChI is InChI=1S/C24H33N5O5S.C2H6/c1-3-28(26)16-21(25)9-8-19(14-23(30)31)18-7-6-17(2)20(13-18)15-29-11-12-34-24-22(35(29,32)33)5-4-10-27-24;1-2/h4-7,10,13,16,19H,3,8-9,11-12,14-15,25-26H2,1-2H3,(H,30,31);1-2H3/b21-16-;.
What are the key properties of (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane?
(Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane has a molecular weight of 533.70 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-amino-7-[amino(ethyl)amino]-3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]hept-6-enoic acid;ethane is sourced from PubChem (CID 144867468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).