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

C27H32N2O5 — CID 6613906

IUPAC11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide
SMILESCC1CNC(=O)C(C(=O)N[C@@H](CO)c2ccccc2)CC=CCC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H32N2O5/c1-19-17-28-25(31)23(26(32)29-24(18-30)21-12-6-3-7-13-21)15-9-8-14-22(27(33)34-19)16-20-10-4-2-5-11-20/h2-13,19,22-24,30H,14-18H2,1H3,(H,28,31)(H,29,32)/t19?,22?,23?,24-/m0/s1
InChIKeyINMDQSKXWVYYGO-NCXVZUCISA-N
MW464.56 g/mol
LogP2.71
Rot. Bonds6

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

11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide (PubChem CID 6613906) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide.

Molecular Properties

Compound Name11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide
PubChem CID6613906
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide
SMILESCC1CNC(=O)C(C(=O)N[C@@H](CO)c2ccccc2)CC=CCC(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H32N2O5/c1-19-17-28-25(31)23(26(32)29-24(18-30)21-12-6-3-7-13-21)15-9-8-14-22(27(33)34-19)16-20-10-4-2-5-11-20/h2-13,19,22-24,30H,14-18H2,1H3,(H,28,31)(H,29,32)/t19?,22?,23?,24-/m0/s1
InChIKeyINMDQSKXWVYYGO-NCXVZUCISA-N
XLogP2.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.71
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 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The IUPAC name of 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide (CID 6613906) is 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide.
What is the SMILES notation for 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The canonical SMILES for 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide is CC1CNC(=O)C(C(=O)N[C@@H](CO)c2ccccc2)CC=CCC(Cc2ccccc2)C(=O)O1.
What is the InChIKey of 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The InChIKey is INMDQSKXWVYYGO-NCXVZUCISA-N. The full InChI is InChI=1S/C27H32N2O5/c1-19-17-28-25(31)23(26(32)29-24(18-30)21-12-6-3-7-13-21)15-9-8-14-22(27(33)34-19)16-20-10-4-2-5-11-20/h2-13,19,22-24,30H,14-18H2,1H3,(H,28,31)(H,29,32)/t19?,22?,23?,24-/m0/s1.
What are the key properties of 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide is sourced from PubChem (CID 6613906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).