(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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

C28H45N3O5 — CID 23811581

IUPAC(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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
SMILESC=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C28H45N3O5/c1-8-15-29(16-9-2)23(33)20-21-24(34)30(18-11-12-19-32)22(28(21)14-13-27(20,7)36-28)25(35)31(17-10-3)26(4,5)6/h8,10,20-22,32H,1,3,9,11-19H2,2,4-7H3/t20-,21+,22?,27+,28?/m1/s1
InChIKeyKFGAWFQIEIQWEK-FRHSVLKMSA-N
MW503.68 g/mol
LogP2.76
Rot. Bonds12

About (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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

(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 (PubChem CID 23811581) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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
PubChem CID23811581
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Name(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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
SMILESC=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C28H45N3O5/c1-8-15-29(16-9-2)23(33)20-21-24(34)30(18-11-12-19-32)22(28(21)14-13-27(20,7)36-28)25(35)31(17-10-3)26(4,5)6/h8,10,20-22,32H,1,3,9,11-19H2,2,4-7H3/t20-,21+,22?,27+,28?/m1/s1
InChIKeyKFGAWFQIEIQWEK-FRHSVLKMSA-N
XLogP2.76
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 with MolForge

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Related Compounds

(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 23840244
(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-7,8-dimethyl-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 23954154
(5R,6R,7R)-3-(3-hydroxypropyl)-7-methyl-2-N-(2-morpholin-4-ylethyl)-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 23924843
(5R,6S,7S)-2-N-butyl-3-(6-hydroxyhexyl)-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 23896397
(5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23781260
(5R,6S,7S)-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-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 23782561
(5R,6S,7S)-2-N-cyclohexyl-3-(2-hydroxyethyl)-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 23782326
pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978946
(5R,6R,7R)-3-(2-hydroxyethyl)-6-N,7-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 23753636
(5R,6S,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-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 25075575
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N,7-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 23868929
(5R,6S,7S)-2-N,6-N-dibenzyl-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868479

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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?
The IUPAC name of (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 23811581) is (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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.
What is the SMILES notation for (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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?
The canonical SMILES for (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 is C=CCN(CCC)C(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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?
The InChIKey is KFGAWFQIEIQWEK-FRHSVLKMSA-N. The full InChI is InChI=1S/C28H45N3O5/c1-8-15-29(16-9-2)23(33)20-21-24(34)30(18-11-12-19-32)22(28(21)14-13-27(20,7)36-28)25(35)31(17-10-3)26(4,5)6/h8,10,20-22,32H,1,3,9,11-19H2,2,4-7H3/t20-,21+,22?,27+,28?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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?
(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 has a molecular weight of 503.68 g/mol, XLogP of 2.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-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 is sourced from PubChem (CID 23811581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).