2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C32H44N6O10 — CID 10532503

About 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 10532503) has the molecular formula C32H44N6O10 and a molecular weight of 672.74 g/mol. Its IUPAC name is 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 10532503
• Molecular Formula: C32H44N6O10
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.31
• IUPAC Name: 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C32H44N6O10/c1-16(2)10-20-27(43)35-21(11-17-14-33-19-9-7-6-8-18(17)19)28(44)37-23(13-26(42)48-32(3,4)5)30(46)38-24(15-39)31(47)36-22(12-25(40)41)29(45)34-20/h6-9,14,16,20-24,33,39H,10-13,15H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,44)(H,38,46)(H,40,41)/t20-,21+,22+,23+,24-/m0/s1
• InChIKey: QSTBWLZCOBRYHT-LSDVVMKASA-N
• XLogP: -0.61
• TPSA: 245.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 10532503) is 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is QSTBWLZCOBRYHT-LSDVVMKASA-N. The full InChI is InChI=1S/C32H44N6O10/c1-16(2)10-20-27(43)35-21(11-17-14-33-19-9-7-6-8-18(17)19)28(44)37-23(13-26(42)48-32(3,4)5)30(46)38-24(15-39)31(47)36-22(12-25(40)41)29(45)34-20/h6-9,14,16,20-24,33,39H,10-13,15H2,1-5H3,(H,34,45)(H,35,43)(H,36,47)(H,37,44)(H,38,46)(H,40,41)/t20-,21+,22+,23+,24-/m0/s1.

What are the key properties of 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 672.74 g/mol, XLogP of -0.61, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 10532503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).