(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

C29H47N3O5 — CID 23954154

IUPAC(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
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)[C@]1(C)O3
InChIInChI=1S/C29H47N3O5/c1-9-14-30(15-10-2)24(34)21-22-25(35)31(17-12-13-18-33)23(26(36)32(16-11-3)27(5,6)7)29(22)19-20(4)28(21,8)37-29/h9,11,20-23,33H,1,3,10,12-19H2,2,4-8H3/t20?,21-,22+,23?,28+,29?/m1/s1
InChIKeyAEJFSSSIXDOGRG-OTEPECHTSA-N
MW517.71 g/mol
LogP3.01
Rot. Bonds12

About (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

(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 (PubChem CID 23954154) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23954154
Molecular FormulaC29H47N3O5
Molecular Weight517.71 g/mol
Exact Mass517.35
IUPAC Name(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
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)[C@]1(C)O3
InChIInChI=1S/C29H47N3O5/c1-9-14-30(15-10-2)24(34)21-22-25(35)31(17-12-13-18-33)23(26(36)32(16-11-3)27(5,6)7)29(22)19-20(4)28(21,8)37-29/h9,11,20-23,33H,1,3,10,12-19H2,2,4-8H3/t20?,21-,22+,23?,28+,29?/m1/s1
InChIKeyAEJFSSSIXDOGRG-OTEPECHTSA-N
XLogP3.01
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 53.01
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)-7,8-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 with MolForge

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Related Compounds

(5R,6S,7S)-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-2-N-pentyl-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 23755166
(5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-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 23784659
(5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23980007
(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
(5R,6R,7R)-2-N-butyl-3-(6-hydroxyhexyl)-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 23813718
(5R,6R,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23813749
(5R,6R,7R)-2-N-(4-chlorophenyl)-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 23926636
but-3-enyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811074
(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-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 23784643
pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23924145
pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951764
but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839964

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)[C@]1(C)O3.
What is the InChIKey of (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?
The InChIKey is AEJFSSSIXDOGRG-OTEPECHTSA-N. The full InChI is InChI=1S/C29H47N3O5/c1-9-14-30(15-10-2)24(34)21-22-25(35)31(17-12-13-18-33)23(26(36)32(16-11-3)27(5,6)7)29(22)19-20(4)28(21,8)37-29/h9,11,20-23,33H,1,3,10,12-19H2,2,4-8H3/t20?,21-,22+,23?,28+,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.71 g/mol, XLogP of 3.01, 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)-7,8-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 is sourced from PubChem (CID 23954154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).