N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide

C26H30N2O5 — CID 6613902

IUPACN-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide
SMILESCC1CC=CCC(C(=O)N[C@@H](CO)c2ccccc2)C(=O)NC(c2ccccc2)COC1=O
InChIInChI=1S/C26H30N2O5/c1-18-10-8-9-15-21(24(30)27-22(16-29)19-11-4-2-5-12-19)25(31)28-23(17-33-26(18)32)20-13-6-3-7-14-20/h2-9,11-14,18,21-23,29H,10,15-17H2,1H3,(H,27,30)(H,28,31)/t18?,21?,22-,23?/m0/s1
InChIKeyNPRIBWNWPMDSQU-KJYDKAEJSA-N
MW450.54 g/mol
LogP2.84
Rot. Bonds5

About N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide

N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide (PubChem CID 6613902) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide
PubChem CID6613902
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide
SMILESCC1CC=CCC(C(=O)N[C@@H](CO)c2ccccc2)C(=O)NC(c2ccccc2)COC1=O
InChIInChI=1S/C26H30N2O5/c1-18-10-8-9-15-21(24(30)27-22(16-29)19-11-4-2-5-12-19)25(31)28-23(17-33-26(18)32)20-13-6-3-7-14-20/h2-9,11-14,18,21-23,29H,10,15-17H2,1H3,(H,27,30)(H,28,31)/t18?,21?,22-,23?/m0/s1
InChIKeyNPRIBWNWPMDSQU-KJYDKAEJSA-N
XLogP2.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide (CID 6613902) is N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide.
What is the SMILES notation for N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The canonical SMILES for N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide is CC1CC=CCC(C(=O)N[C@@H](CO)c2ccccc2)C(=O)NC(c2ccccc2)COC1=O.
What is the InChIKey of N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The InChIKey is NPRIBWNWPMDSQU-KJYDKAEJSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-18-10-8-9-15-21(24(30)27-22(16-29)19-11-4-2-5-12-19)25(31)28-23(17-33-26(18)32)20-13-6-3-7-14-20/h2-9,11-14,18,21-23,29H,10,15-17H2,1H3,(H,27,30)(H,28,31)/t18?,21?,22-,23?/m0/s1.
What are the key properties of N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-hydroxy-1-phenylethyl]-11-methyl-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-ene-6-carboxamide is sourced from PubChem (CID 6613902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).