(5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C25H39N3O4S — CID 25083484

IUPAC(5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)C)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C25H39N3O4S/c1-7-11-26(6)22(30)19-18-15-17(5)25(33-18)20(19)23(31)28(13-9-10-14-29)21(25)24(32)27(12-8-2)16(3)4/h7-8,16-21,29H,1-2,9-15H2,3-6H3/t17?,18-,19+,20-,21?,25?/m0/s1
InChIKeyBBHPMNGBQFVGKG-MPTHOEMFSA-N
MW477.67 g/mol
LogP2.16
Rot. Bonds11

About (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25083484) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID25083484
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC Name(5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)C)N(CCCCO)C(=O)[C@H]13
InChIInChI=1S/C25H39N3O4S/c1-7-11-26(6)22(30)19-18-15-17(5)25(33-18)20(19)23(31)28(13-9-10-14-29)21(25)24(32)27(12-8-2)16(3)4/h7-8,16-21,29H,1-2,9-15H2,3-6H3/t17?,18-,19+,20-,21?,25?/m0/s1
InChIKeyBBHPMNGBQFVGKG-MPTHOEMFSA-N
XLogP2.16
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 52.16
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 (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6R,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25086153
(5S,6R,7S)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25081598
ethyl (5S,6R,7S)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089236
(5S,6S,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25081749
(5S,6R,7S)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075643
(5S,6R,7S)-2-N-butyl-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080660
pent-4-enyl (5S,6R,7S)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25081606
(5S,6R,7S)-2-N-tert-butyl-3-(3-hydroxypropyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25075649
(5S,6S,7R)-2-N-butyl-3-(3-hydroxypropyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092721
(5S,6S,7R)-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091747
(5S,6R,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25083471
(5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092178

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25083484) is (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)C(C)C)N(CCCCO)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BBHPMNGBQFVGKG-MPTHOEMFSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-7-11-26(6)22(30)19-18-15-17(5)25(33-18)20(19)23(31)28(13-9-10-14-29)21(25)24(32)27(12-8-2)16(3)4/h7-8,16-21,29H,1-2,9-15H2,3-6H3/t17?,18-,19+,20-,21?,25?/m0/s1.
What are the key properties of (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 477.67 g/mol, XLogP of 2.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-(4-hydroxybutyl)-6-N,9-dimethyl-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 25083484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).