(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid

C72H93N3O10 — CID 160922466

IUPAC(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)O)CCCN3CC(C)C)cc1-c1ccc2c(c1)/C=C(/C(=O)O)CCCN2CC(C)C.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)O)CCCN3CCCC)cc1
InChIInChI=1S/C44H56N2O6.C28H37NO4/c1-6-7-20-51-21-22-52-42-17-14-33(32-12-15-40-37(23-32)25-35(43(47)48)10-8-18-45(40)28-30(2)3)27-39(42)34-13-16-41-38(24-34)26-36(44(49)50)11-9-19-46(41)29-31(4)5;1-3-5-15-29-16-7-8-24(28(30)31)21-25-20-23(11-14-27(25)29)22-9-12-26(13-10-22)33-19-18-32-17-6-4-2/h12-17,23-27,30-31H,6-11,18-22,28-29H2,1-5H3,(H,47,48)(H,49,50);9-14,20-21H,3-8,15-19H2,1-2H3,(H,30,31)/b35-25+,36-26+;24-21+
InChIKeySSEZWEXQZZCERX-ALWZETGASA-N
MW1160.55 g/mol
LogP16.08
Rot. Bonds27

About (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid

(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (PubChem CID 160922466) has the molecular formula C72H93N3O10 and a molecular weight of 1160.55 g/mol. Its IUPAC name is (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.

Molecular Properties

Compound Name(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
PubChem CID160922466
Molecular FormulaC72H93N3O10
Molecular Weight1160.55 g/mol
Exact Mass1159.69
IUPAC Name(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)O)CCCN3CC(C)C)cc1-c1ccc2c(c1)/C=C(/C(=O)O)CCCN2CC(C)C.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)O)CCCN3CCCC)cc1
InChIInChI=1S/C44H56N2O6.C28H37NO4/c1-6-7-20-51-21-22-52-42-17-14-33(32-12-15-40-37(23-32)25-35(43(47)48)10-8-18-45(40)28-30(2)3)27-39(42)34-13-16-41-38(24-34)26-36(44(49)50)11-9-19-46(41)29-31(4)5;1-3-5-15-29-16-7-8-24(28(30)31)21-25-20-23(11-14-27(25)29)22-9-12-26(13-10-22)33-19-18-32-17-6-4-2/h12-17,23-27,30-31H,6-11,18-22,28-29H2,1-5H3,(H,47,48)(H,49,50);9-14,20-21H,3-8,15-19H2,1-2H3,(H,30,31)/b35-25+,36-26+;24-21+
InChIKeySSEZWEXQZZCERX-ALWZETGASA-N
XLogP16.08
TPSA158.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.55
LogP ≤ 516.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The IUPAC name of (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid (CID 160922466) is (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid.
What is the SMILES notation for (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The canonical SMILES for (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)O)CCCN3CC(C)C)cc1-c1ccc2c(c1)/C=C(/C(=O)O)CCCN2CC(C)C.CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)O)CCCN3CCCC)cc1.
What is the InChIKey of (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
The InChIKey is SSEZWEXQZZCERX-ALWZETGASA-N. The full InChI is InChI=1S/C44H56N2O6.C28H37NO4/c1-6-7-20-51-21-22-52-42-17-14-33(32-12-15-40-37(23-32)25-35(43(47)48)10-8-18-45(40)28-30(2)3)27-39(42)34-13-16-41-38(24-34)26-36(44(49)50)11-9-19-46(41)29-31(4)5;1-3-5-15-29-16-7-8-24(28(30)31)21-25-20-23(11-14-27(25)29)22-9-12-26(13-10-22)33-19-18-32-17-6-4-2/h12-17,23-27,30-31H,6-11,18-22,28-29H2,1-5H3,(H,47,48)(H,49,50);9-14,20-21H,3-8,15-19H2,1-2H3,(H,30,31)/b35-25+,36-26+;24-21+.
What are the key properties of (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid?
(5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid has a molecular weight of 1160.55 g/mol, XLogP of 16.08, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-[4-(2-butoxyethoxy)-3-[(5E)-5-carboxy-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocin-8-yl]phenyl]-1-(2-methylpropyl)-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid;(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-butyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid is sourced from PubChem (CID 160922466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).