(8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid

C23H32N4O7 — CID 11754739

IUPAC(8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid
SMILESCNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C23H32N4O7/c1-24-21(30)16-10-12-20(29)34-14-13-25-19(28)11-9-18(23(32)33)26-17(22(31)27-16)8-7-15-5-3-2-4-6-15/h2-6,16-18,26H,7-14H2,1H3,(H,24,30)(H,25,28)(H,27,31)(H,32,33)/t16-,17-,18+/m0/s1
InChIKeyPMVTXYIJWIAFKQ-OKZBNKHCSA-N
MW476.53 g/mol
LogP-0.51
Rot. Bonds5

About (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid

(8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid (PubChem CID 11754739) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid.

Molecular Properties

Compound Name(8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid
PubChem CID11754739
Molecular FormulaC23H32N4O7
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Name(8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid
SMILESCNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C23H32N4O7/c1-24-21(30)16-10-12-20(29)34-14-13-25-19(28)11-9-18(23(32)33)26-17(22(31)27-16)8-7-15-5-3-2-4-6-15/h2-6,16-18,26H,7-14H2,1H3,(H,24,30)(H,25,28)(H,27,31)(H,32,33)/t16-,17-,18+/m0/s1
InChIKeyPMVTXYIJWIAFKQ-OKZBNKHCSA-N
XLogP-0.51
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid?
The IUPAC name of (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid (CID 11754739) is (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid.
What is the SMILES notation for (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid?
The canonical SMILES for (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid is CNC(=O)[C@@H]1CCC(=O)OCCNC(=O)CC[C@H](C(=O)O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid?
The InChIKey is PMVTXYIJWIAFKQ-OKZBNKHCSA-N. The full InChI is InChI=1S/C23H32N4O7/c1-24-21(30)16-10-12-20(29)34-14-13-25-19(28)11-9-18(23(32)33)26-17(22(31)27-16)8-7-15-5-3-2-4-6-15/h2-6,16-18,26H,7-14H2,1H3,(H,24,30)(H,25,28)(H,27,31)(H,32,33)/t16-,17-,18+/m0/s1.
What are the key properties of (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid?
(8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid has a molecular weight of 476.53 g/mol, XLogP of -0.51, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,10S,13S)-13-(methylcarbamoyl)-5,11,16-trioxo-10-(2-phenylethyl)-1-oxa-4,9,12-triazacyclohexadecane-8-carboxylic acid is sourced from PubChem (CID 11754739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).