(4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane

C69H100N4O11S2 — CID 142004792

About (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane

(4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane (PubChem CID 142004792) has the molecular formula C69H100N4O11S2 and a molecular weight of 1225.71 g/mol. Its IUPAC name is (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane.

Molecular Properties

• Compound Name: (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane
• PubChem CID: 142004792
• Molecular Formula: C69H100N4O11S2
• Molecular Weight: 1225.71 g/mol
• Exact Mass: 1224.68
• IUPAC Name: (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane
• SMILES: C=S1(=O)CC(CCCC)(CCCC)[C@H](O)[C@H](c2cccc(OCCN)c2)c2cc(N(C)C)ccc21.CC.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CN(CC(=O)O)CC(=O)O)cc3)cc2)[C@H]1O
• InChI: InChI=1S/C38H50N2O8S.C29H44N2O3S.C2H6/c1-5-7-19-38(20-8-6-2)26-49(46,47)33-18-15-30(39(3)4)21-32(33)36(37(38)45)29-13-16-31(17-14-29)48-25-28-11-9-27(10-12-28)22-40(23-34(41)42)24-35(43)44;1-6-8-15-29(16-9-7-2)21-35(5,33)26-14-13-23(31(3)4)20-25(26)27(28(29)32)22-11-10-12-24(19-22)34-18-17-30;1-2/h9-18,21,36-37,45H,5-8,19-20,22-26H2,1-4H3,(H,41,42)(H,43,44);10-14,19-20,27-28,32H,5-9,15-18,21,30H2,1-4H3;1-2H3/t36-,37-;27-,28-,35?;/m11./s1
• InChIKey: LLMXCSRWZJSPLZ-XJNYVGRVSA-N
• XLogP: 12.01
• TPSA: 220.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.71
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane?

The IUPAC name of (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane (CID 142004792) is (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane.

What is the SMILES notation for (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane?

The canonical SMILES for (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane is C=S1(=O)CC(CCCC)(CCCC)[C@H](O)[C@H](c2cccc(OCCN)c2)c2cc(N(C)C)ccc21.CC.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(CN(CC(=O)O)CC(=O)O)cc3)cc2)[C@H]1O.

What is the InChIKey of (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane?

The InChIKey is LLMXCSRWZJSPLZ-XJNYVGRVSA-N. The full InChI is InChI=1S/C38H50N2O8S.C29H44N2O3S.C2H6/c1-5-7-19-38(20-8-6-2)26-49(46,47)33-18-15-30(39(3)4)21-32(33)36(37(38)45)29-13-16-31(17-14-29)48-25-28-11-9-27(10-12-28)22-40(23-34(41)42)24-35(43)44;1-6-8-15-29(16-9-7-2)21-35(5,33)26-14-13-23(31(3)4)20-25(26)27(28(29)32)22-11-10-12-24(19-22)34-18-17-30;1-2/h9-18,21,36-37,45H,5-8,19-20,22-26H2,1-4H3,(H,41,42)(H,43,44);10-14,19-20,27-28,32H,5-9,15-18,21,30H2,1-4H3;1-2H3/t36-,37-;27-,28-,35?;/m11./s1.

What are the key properties of (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane?

(4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane has a molecular weight of 1225.71 g/mol, XLogP of 12.01, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[3-(2-aminoethoxy)phenyl]-3,3-dibutyl-7-(dimethylamino)-1-methylidene-1-oxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;2-[carboxymethyl-[[4-[[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]methyl]phenyl]methyl]amino]acetic acid;ethane is sourced from PubChem (CID 142004792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).