5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 22955729) has the molecular formula C64H96N2O13 and a molecular weight of 1101.47 g/mol. Its IUPAC name is 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name	5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID	22955729
Molecular Formula	C64H96N2O13
Molecular Weight	1101.47 g/mol
Exact Mass	1100.69
IUPAC Name	5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILES	CC1C(=O)CC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCCN1CCCCC1)C2C(=O)OCCN1CCCCC1
InChI	InChI=1S/C64H96N2O13/c1-34-36-22-43(54(23-36)61(73)79-64(3,4)5)39(34)28-41-38-25-45(53(27-38)60(72)78-21-18-67)46(41)30-42-37-24-44(52(26-37)59(70)71)47(42)31-49-48(29-40-35(2)55(68)33-56(40)69)50-32-51(49)58(63(75)77-20-17-66-14-10-7-11-15-66)57(50)62(74)76-19-16-65-12-8-6-9-13-65/h34-54,57-58,67H,6-33H2,1-5H3,(H,70,71)
InChIKey	KJJQDZFLAGGHMU-UHFFFAOYSA-N
XLogP	8.16
TPSA	203.35 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	21
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.47
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 22955729) is 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(=O)CC(=O)C1CC1C(CC2C(CC3C(CC4C(C)C5CC(C(=O)OC(C)(C)C)C4C5)C4CC(C(=O)OCCO)C3C4)C3CC(C(=O)O)C2C3)C2CC1C(C(=O)OCCN1CCCCC1)C2C(=O)OCCN1CCCCC1.

What is the InChIKey of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is KJJQDZFLAGGHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96N2O13/c1-34-36-22-43(54(23-36)61(73)79-64(3,4)5)39(34)28-41-38-25-45(53(27-38)60(72)78-21-18-67)46(41)30-42-37-24-44(52(26-37)59(70)71)47(42)31-49-48(29-40-35(2)55(68)33-56(40)69)50-32-51(49)58(63(75)77-20-17-66-14-10-7-11-15-66)57(50)62(74)76-19-16-65-12-8-6-9-13-65/h34-54,57-58,67H,6-33H2,1-5H3,(H,70,71).

What are the key properties of 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?

Where does this data come from?

All data for 5-[[6-(2-hydroxyethoxycarbonyl)-3-[[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-6-[[3-[(2-methyl-3,5-dioxocyclopentyl)methyl]-5,6-bis(2-piperidin-1-ylethoxycarbonyl)-2-bicyclo[2.2.1]heptanyl]methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 22955729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).