butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane

C44H62ClN5O5 — CID 144633206

About butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane

butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane (PubChem CID 144633206) has the molecular formula C44H62ClN5O5 and a molecular weight of 776.46 g/mol. Its IUPAC name is butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane.

Molecular Properties

• Compound Name: butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane
• PubChem CID: 144633206
• Molecular Formula: C44H62ClN5O5
• Molecular Weight: 776.46 g/mol
• Exact Mass: 775.44
• IUPAC Name: butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane
• SMILES: C/C=C1\C=C(/C(C)C)c2cc(ccc2O)C(N(C)C(=O)CNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NCC(=O)NCC1.CC.CC.CCCCN
• InChI: InChI=1S/C36H39ClN4O5.C4H11N.2C2H6/c1-5-23-16-17-38-32(43)20-39-36(46)34(27-12-15-31(42)30(19-27)29(18-23)22(2)3)41(4)33(44)21-40-35(45)26-8-6-24(7-9-26)25-10-13-28(37)14-11-25;1-2-3-4-5;2*1-2/h5-15,18-19,22,34,42H,16-17,20-21H2,1-4H3,(H,38,43)(H,39,46)(H,40,45);2-5H2,1H3;2*1-2H3/b23-5-,29-18+
• InChIKey: ZEKRUGPXKRIBKL-QTQQQYMXSA-N
• XLogP: 8.06
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.46
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane?

The IUPAC name of butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane (CID 144633206) is butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane.

What is the SMILES notation for butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane?

The canonical SMILES for butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane is C/C=C1\C=C(/C(C)C)c2cc(ccc2O)C(N(C)C(=O)CNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NCC(=O)NCC1.CC.CC.CCCCN.

What is the InChIKey of butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane?

The InChIKey is ZEKRUGPXKRIBKL-QTQQQYMXSA-N. The full InChI is InChI=1S/C36H39ClN4O5.C4H11N.2C2H6/c1-5-23-16-17-38-32(43)20-39-36(46)34(27-12-15-31(42)30(19-27)29(18-23)22(2)3)41(4)33(44)21-40-35(45)26-8-6-24(7-9-26)25-10-13-28(37)14-11-25;1-2-3-4-5;2*1-2/h5-15,18-19,22,34,42H,16-17,20-21H2,1-4H3,(H,38,43)(H,39,46)(H,40,45);2-5H2,1H3;2*1-2H3/b23-5-,29-18+;;;.

What are the key properties of butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane?

butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane has a molecular weight of 776.46 g/mol, XLogP of 8.06, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;4-(4-chlorophenyl)-N-[2-[[(10Z,11E)-10-ethylidene-14-hydroxy-3,6-dioxo-12-propan-2-yl-4,7-diazabicyclo[11.3.1]heptadeca-1(17),11,13,15-tetraen-2-yl]-methylamino]-2-oxoethyl]benzamide;ethane is sourced from PubChem (CID 144633206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).