(5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid

C39H48N6O10 — CID 10259565

IUPAC(5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid
SMILESO=C1C[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CC[C@H](C(=O)O)N1
InChIInChI=1S/C39H48N6O10/c46-32-22-29(37(51)44-18-15-26(16-19-44)20-24-8-3-1-4-9-24)42-35(49)28(21-25-10-5-2-6-11-25)41-33(47)23-30(39(54)55)43-36(50)31-12-7-17-45(31)34(48)14-13-27(40-32)38(52)53/h1-6,8-11,26-31H,7,12-23H2,(H,40,46)(H,41,47)(H,42,49)(H,43,50)(H,52,53)(H,54,55)/t27-,28-,29-,30-,31+/m1/s1
InChIKeyYRWRQWWKPWJTHQ-CWMPKMHISA-N
MW760.85 g/mol
LogP0.38
Rot. Bonds7

About (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid

(5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid (PubChem CID 10259565) has the molecular formula C39H48N6O10 and a molecular weight of 760.85 g/mol. Its IUPAC name is (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid.

Molecular Properties

Compound Name(5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid
PubChem CID10259565
Molecular FormulaC39H48N6O10
Molecular Weight760.85 g/mol
Exact Mass760.34
IUPAC Name(5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid
SMILESO=C1C[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CC[C@H](C(=O)O)N1
InChIInChI=1S/C39H48N6O10/c46-32-22-29(37(51)44-18-15-26(16-19-44)20-24-8-3-1-4-9-24)42-35(49)28(21-25-10-5-2-6-11-25)41-33(47)23-30(39(54)55)43-36(50)31-12-7-17-45(31)34(48)14-13-27(40-32)38(52)53/h1-6,8-11,26-31H,7,12-23H2,(H,40,46)(H,41,47)(H,42,49)(H,43,50)(H,52,53)(H,54,55)/t27-,28-,29-,30-,31+/m1/s1
InChIKeyYRWRQWWKPWJTHQ-CWMPKMHISA-N
XLogP0.38
TPSA231.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.85
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid?
The IUPAC name of (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid (CID 10259565) is (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid.
What is the SMILES notation for (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid?
The canonical SMILES for (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid is O=C1C[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CC[C@H](C(=O)O)N1.
What is the InChIKey of (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid?
The InChIKey is YRWRQWWKPWJTHQ-CWMPKMHISA-N. The full InChI is InChI=1S/C39H48N6O10/c46-32-22-29(37(51)44-18-15-26(16-19-44)20-24-8-3-1-4-9-24)42-35(49)28(21-25-10-5-2-6-11-25)41-33(47)23-30(39(54)55)43-36(50)31-12-7-17-45(31)34(48)14-13-27(40-32)38(52)53/h1-6,8-11,26-31H,7,12-23H2,(H,40,46)(H,41,47)(H,42,49)(H,43,50)(H,52,53)(H,54,55)/t27-,28-,29-,30-,31+/m1/s1.
What are the key properties of (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid?
(5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid has a molecular weight of 760.85 g/mol, XLogP of 0.38, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,12R,16R,19S)-12-benzyl-9-(4-benzylpiperidine-1-carbonyl)-2,7,11,14,18-pentaoxo-1,6,10,13,17-pentazabicyclo[17.3.0]docosane-5,16-dicarboxylic acid is sourced from PubChem (CID 10259565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).