(3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid

C28H36N4O5 — CID 10413940

IUPAC(3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid
SMILESCNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C28H36N4O5/c1-29-26(34)22-9-5-6-18-30-25(33)17-16-24(28(36)37)31-23(27(35)32-22)15-12-19-10-13-21(14-11-19)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-24,31H,5-6,9,12,15-18H2,1H3,(H,29,34)(H,30,33)(H,32,35)(H,36,37)/t22-,23-,24+/m0/s1
InChIKeyDOXXSEYJDIFFAY-KMDXXIMOSA-N
MW508.62 g/mol
LogP2.01
Rot. Bonds6

About (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid

(3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid (PubChem CID 10413940) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid.

Molecular Properties

Compound Name(3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid
PubChem CID10413940
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name(3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid
SMILESCNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C28H36N4O5/c1-29-26(34)22-9-5-6-18-30-25(33)17-16-24(28(36)37)31-23(27(35)32-22)15-12-19-10-13-21(14-11-19)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-24,31H,5-6,9,12,15-18H2,1H3,(H,29,34)(H,30,33)(H,32,35)(H,36,37)/t22-,23-,24+/m0/s1
InChIKeyDOXXSEYJDIFFAY-KMDXXIMOSA-N
XLogP2.01
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid?
The IUPAC name of (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid (CID 10413940) is (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid.
What is the SMILES notation for (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid?
The canonical SMILES for (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid is CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccc(-c3ccccc3)cc2)C(=O)N1.
What is the InChIKey of (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid?
The InChIKey is DOXXSEYJDIFFAY-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-29-26(34)22-9-5-6-18-30-25(33)17-16-24(28(36)37)31-23(27(35)32-22)15-12-19-10-13-21(14-11-19)20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,22-24,31H,5-6,9,12,15-18H2,1H3,(H,29,34)(H,30,33)(H,32,35)(H,36,37)/t22-,23-,24+/m0/s1.
What are the key properties of (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid?
(3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 2.01, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,14S)-14-(methylcarbamoyl)-2,8-dioxo-3-[2-(4-phenylphenyl)ethyl]-1,4,9-triazacyclotetradecane-5-carboxylic acid is sourced from PubChem (CID 10413940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).