2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide

C23H33N3O5 — CID 25109984

IUPAC2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1COC(=O)[C@@H](N)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C23H33N3O5/c1-17-16-31-23(30)20(24)11-7-3-6-10-19(22(29)25-17)14-21(28)26(12-13-27)15-18-8-4-2-5-9-18/h2-6,8-9,17,19-20,27H,7,10-16,24H2,1H3,(H,25,29)/b6-3+/t17-,19-,20-/m0/s1
InChIKeyVFEYLGADIZPNOZ-RTLQKPCFSA-N
MW431.53 g/mol
LogP1.13
Rot. Bonds6

About 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide

2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide (PubChem CID 25109984) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide
PubChem CID25109984
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1COC(=O)[C@@H](N)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C23H33N3O5/c1-17-16-31-23(30)20(24)11-7-3-6-10-19(22(29)25-17)14-21(28)26(12-13-27)15-18-8-4-2-5-9-18/h2-6,8-9,17,19-20,27H,7,10-16,24H2,1H3,(H,25,29)/b6-3+/t17-,19-,20-/m0/s1
InChIKeyVFEYLGADIZPNOZ-RTLQKPCFSA-N
XLogP1.13
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide (CID 25109984) is 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide is C[C@H]1COC(=O)[C@@H](N)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1.
What is the InChIKey of 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide?
The InChIKey is VFEYLGADIZPNOZ-RTLQKPCFSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-17-16-31-23(30)20(24)11-7-3-6-10-19(22(29)25-17)14-21(28)26(12-13-27)15-18-8-4-2-5-9-18/h2-6,8-9,17,19-20,27H,7,10-16,24H2,1H3,(H,25,29)/b6-3+/t17-,19-,20-/m0/s1.
What are the key properties of 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide?
2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide has a molecular weight of 431.53 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,8E,12S)-12-amino-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-benzyl-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 25109984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).