2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid

C65H96N4O13S2 — CID 90696044

IUPAC2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)C1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)CC(=O)O)cc2)C1O
InChIInChI=1S/C35H54N2O6S.C30H42N2O7S/c1-6-9-20-35(21-10-7-2)26-44(41,42)31-19-16-28(36(4)5)24-30(31)33(34(35)40)27-14-17-29(18-15-27)43-23-13-11-12-22-37(8-3)25-32(38)39;1-5-7-15-30(16-8-6-2)20-40(37,38)25-14-11-22(32(3)4)17-24(25)28(29(30)36)21-9-12-23(13-10-21)39-19-26(33)31-18-27(34)35/h14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39);9-14,17,28-29,36H,5-8,15-16,18-20H2,1-4H3,(H,31,33)(H,34,35)/t33-,34?;28-,29?/m11/s1
InChIKeyQYTFFDKECMPSBC-ABOLFUDJSA-N
MW1205.63 g/mol
LogP10.33
Rot. Bonds31

About 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid

2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid (PubChem CID 90696044) has the molecular formula C65H96N4O13S2 and a molecular weight of 1205.63 g/mol. Its IUPAC name is 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid
PubChem CID90696044
Molecular FormulaC65H96N4O13S2
Molecular Weight1205.63 g/mol
Exact Mass1204.64
IUPAC Name2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)C1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)CC(=O)O)cc2)C1O
InChIInChI=1S/C35H54N2O6S.C30H42N2O7S/c1-6-9-20-35(21-10-7-2)26-44(41,42)31-19-16-28(36(4)5)24-30(31)33(34(35)40)27-14-17-29(18-15-27)43-23-13-11-12-22-37(8-3)25-32(38)39;1-5-7-15-30(16-8-6-2)20-40(37,38)25-14-11-22(32(3)4)17-24(25)28(29(30)36)21-9-12-23(13-10-21)39-19-26(33)31-18-27(34)35/h14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39);9-14,17,28-29,36H,5-8,15-16,18-20H2,1-4H3,(H,31,33)(H,34,35)/t33-,34?;28-,29?/m11/s1
InChIKeyQYTFFDKECMPSBC-ABOLFUDJSA-N
XLogP10.33
TPSA240.62 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.63
LogP ≤ 510.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid?
The IUPAC name of 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid (CID 90696044) is 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC(=O)NCC(=O)O)cc2)C1O.CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCCN(CC)CC(=O)O)cc2)C1O.
What is the InChIKey of 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid?
The InChIKey is QYTFFDKECMPSBC-ABOLFUDJSA-N. The full InChI is InChI=1S/C35H54N2O6S.C30H42N2O7S/c1-6-9-20-35(21-10-7-2)26-44(41,42)31-19-16-28(36(4)5)24-30(31)33(34(35)40)27-14-17-29(18-15-27)43-23-13-11-12-22-37(8-3)25-32(38)39;1-5-7-15-30(16-8-6-2)20-40(37,38)25-14-11-22(32(3)4)17-24(25)28(29(30)36)21-9-12-23(13-10-21)39-19-26(33)31-18-27(34)35/h14-19,24,33-34,40H,6-13,20-23,25-26H2,1-5H3,(H,38,39);9-14,17,28-29,36H,5-8,15-16,18-20H2,1-4H3,(H,31,33)(H,34,35)/t33-,34?;28-,29?/m11/s1.
What are the key properties of 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid?
2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid has a molecular weight of 1205.63 g/mol, XLogP of 10.33, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]acetyl]amino]acetic acid;2-[5-[4-[(5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]pentyl-ethylamino]acetic acid is sourced from PubChem (CID 90696044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).