(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H53N3O5 — CID 23954342

IUPAC(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C36H53N3O5/c1-11-18-37(21-26-16-14-13-15-17-26)30(41)27-28-31(42)39(25(4)22-40)29(36(28)20-24(3)35(27,10)44-36)32(43)38(19-12-2)34(8,9)23-33(5,6)7/h11-17,24-25,27-29,40H,1-2,18-23H2,3-10H3/t24?,25-,27+,28+,29?,35-,36?/m1/s1
InChIKeyKJJBZPXAQTVRDH-NVJKDXMBSA-N
MW607.84 g/mol
LogP4.82
Rot. Bonds12

About (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23954342) has the molecular formula C36H53N3O5 and a molecular weight of 607.84 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23954342
Molecular FormulaC36H53N3O5
Molecular Weight607.84 g/mol
Exact Mass607.40
IUPAC Name(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3
InChIInChI=1S/C36H53N3O5/c1-11-18-37(21-26-16-14-13-15-17-26)30(41)27-28-31(42)39(25(4)22-40)29(36(28)20-24(3)35(27,10)44-36)32(43)38(19-12-2)34(8,9)23-33(5,6)7/h11-17,24-25,27-29,40H,1-2,18-23H2,3-10H3/t24?,25-,27+,28+,29?,35-,36?/m1/s1
InChIKeyKJJBZPXAQTVRDH-NVJKDXMBSA-N
XLogP4.82
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926259
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870215
ethyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838603
(5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23951932
pent-4-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811037
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982087
(5R,6R,7R)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982361
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7,8-dimethyl-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784619
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755106
(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753991
(5R,6S,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813391
(5R,6R,7R)-6-N-benzyl-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926638

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23954342) is (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3.
What is the InChIKey of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is KJJBZPXAQTVRDH-NVJKDXMBSA-N. The full InChI is InChI=1S/C36H53N3O5/c1-11-18-37(21-26-16-14-13-15-17-26)30(41)27-28-31(42)39(25(4)22-40)29(36(28)20-24(3)35(27,10)44-36)32(43)38(19-12-2)34(8,9)23-33(5,6)7/h11-17,24-25,27-29,40H,1-2,18-23H2,3-10H3/t24?,25-,27+,28+,29?,35-,36?/m1/s1.
What are the key properties of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 607.84 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23954342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).