N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

C26H36N2O5 — CID 44201784

IUPACN-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESC1CCC(=O)OC[C@H]2CCCN2C(=O)[C@H](C/C=C\C1)CC(=O)N(CCO)CC3=CC=CC=C3
InChIInChI=1S/C26H36N2O5/c29-17-16-27(19-21-10-5-4-6-11-21)24(30)18-22-12-7-2-1-3-8-14-25(31)33-20-23-13-9-15-28(23)26(22)32/h2,4-7,10-11,22-23,29H,1,3,8-9,12-20H2/b7-2-/t22-,23-/m1/s1
InChIKeyNAZPLKTUINMPSO-UCUQLDKVSA-N
MW456.60 g/mol
LogP2.40
Rot. Bonds6

About N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 44201784) has the molecular formula C26H36N2O5 and a molecular weight of 456.60 g/mol. Its IUPAC name is N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID44201784
Molecular FormulaC26H36N2O5
Molecular Weight456.60 g/mol
Exact Mass456.26
IUPAC NameN-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
SMILESC1CCC(=O)OC[C@H]2CCCN2C(=O)[C@H](C/C=C\C1)CC(=O)N(CCO)CC3=CC=CC=C3
InChIInChI=1S/C26H36N2O5/c29-17-16-27(19-21-10-5-4-6-11-21)24(30)18-22-12-7-2-1-3-8-14-25(31)33-20-23-13-9-15-28(23)26(22)32/h2,4-7,10-11,22-23,29H,1,3,8-9,12-20H2/b7-2-/t22-,23-/m1/s1
InChIKeyNAZPLKTUINMPSO-UCUQLDKVSA-N
XLogP2.40
TPSA87.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity674

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201421
[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]hex-5-enoate
CID 44201484
[(2R)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201497
4-O-tert-butyl 1-O-[[(2S)-1-[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl] (2S)-2-prop-2-enylbutanedioate
CID 44201524
1-O-[[(2R)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate
CID 44201530
N-benzyl-2-[(3R,5Z,8R,12R)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201564
N-benzyl-2-[(6S,8Z)-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201579
N-benzyl-2-[(3R,5Z,9S,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201669
N-benzyl-2-[(3R,5Z,9R,13R)-9-[(4-fluorophenyl)methyl]-2,10-dioxo-11-oxa-1-azabicyclo[11.3.0]hexadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201685
tert-butyl 2-[(3S,5Z,8S,12R)-3-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201719
[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 44201798
2-[(3S,5Z,8S,12S)-8-[(4-fluorophenyl)methyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide
CID 44201969

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide (CID 44201784) is N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is C1CCC(=O)OC[C@H]2CCCN2C(=O)[C@H](C/C=C\C1)CC(=O)N(CCO)CC3=CC=CC=C3.
What is the InChIKey of N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is NAZPLKTUINMPSO-UCUQLDKVSA-N. The full InChI is InChI=1S/C26H36N2O5/c29-17-16-27(19-21-10-5-4-6-11-21)24(30)18-22-12-7-2-1-3-8-14-25(31)33-20-23-13-9-15-28(23)26(22)32/h2,4-7,10-11,22-23,29H,1,3,8-9,12-20H2/b7-2-/t22-,23-/m1/s1.
What are the key properties of N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 456.60 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3R,5Z,14R)-2,11-dioxo-12-oxa-1-azabicyclo[12.3.0]heptadec-5-en-3-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44201784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).