(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H43N3O5 — CID 23952348

IUPAC(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C27H43N3O5/c1-8-14-28(15-9-2)23(32)20-21-24(33)30(19(11-4)17-31)22(25(34)29(16-10-3)18(5)6)27(21)13-12-26(20,7)35-27/h8,10,18-22,31H,1,3,9,11-17H2,2,4-7H3/t19-,20+,21-,22?,26-,27?/m0/s1
InChIKeyPFZJIGQMESYSHW-GBUDMLKFSA-N
MW489.66 g/mol
LogP2.37
Rot. Bonds12

About (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23952348) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23952348
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Name(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C27H43N3O5/c1-8-14-28(15-9-2)23(32)20-21-24(33)30(19(11-4)17-31)22(25(34)29(16-10-3)18(5)6)27(21)13-12-26(20,7)35-27/h8,10,18-22,31H,1,3,9,11-17H2,2,4-7H3/t19-,20+,21-,22?,26-,27?/m0/s1
InChIKeyPFZJIGQMESYSHW-GBUDMLKFSA-N
XLogP2.37
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6R,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869056
pent-4-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923389
(5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840108
prop-2-enyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895315
(5R,6R,7R)-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7-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 23840505
prop-2-enyl (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752401
(5R,6R,7R)-2-N-butyl-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896906
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753730
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896339
(5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23810179
prop-2-enyl (5R,6R,7R)-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923176
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-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 23868672

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23952348) is (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CC)CO)C(C(=O)N(CC=C)C(C)C)C23CC[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is PFZJIGQMESYSHW-GBUDMLKFSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-8-14-28(15-9-2)23(32)20-21-24(33)30(19(11-4)17-31)22(25(34)29(16-10-3)18(5)6)27(21)13-12-26(20,7)35-27/h8,10,18-22,31H,1,3,9,11-17H2,2,4-7H3/t19-,20+,21-,22?,26-,27?/m0/s1.
What are the key properties of (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 489.66 g/mol, XLogP of 2.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23952348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).