(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

C25H39N3O4S — CID 25092721

IUPAC(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
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCCC)C23S[C@@H]1CC3C
InChIInChI=1S/C25H39N3O4S/c1-6-9-13-27(12-8-3)24(32)21-25-17(4)16-18(33-25)19(22(30)26(5)11-7-2)20(25)23(31)28(21)14-10-15-29/h7-8,17-21,29H,2-3,6,9-16H2,1,4-5H3/t17?,18-,19+,20+,21?,25?/m1/s1
InChIKeyGSIRRJGBYSDWMS-MMJCDPBNSA-N
MW477.67 g/mol
LogP2.17
Rot. Bonds12

About (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

(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 (PubChem CID 25092721) has the molecular formula C25H39N3O4S and a molecular weight of 477.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25092721
Molecular FormulaC25H39N3O4S
Molecular Weight477.67 g/mol
Exact Mass477.27
IUPAC Name(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
SMILESC=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCCC)C23S[C@@H]1CC3C
InChIInChI=1S/C25H39N3O4S/c1-6-9-13-27(12-8-3)24(32)21-25-17(4)16-18(33-25)19(22(30)26(5)11-7-2)20(25)23(31)28(21)14-10-15-29/h7-8,17-21,29H,2-3,6,9-16H2,1,4-5H3/t17?,18-,19+,20+,21?,25?/m1/s1
InChIKeyGSIRRJGBYSDWMS-MMJCDPBNSA-N
XLogP2.17
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.67
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(5S,6S,7R)-3-(3-hydroxypropyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25083342
(5S,6S,7R)-3-(3-hydroxypropyl)-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25088854
(5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25086033
prop-2-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25089832
(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
prop-2-enyl (5S,6S,7R)-3-(4-hydroxybutyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091163
but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25080532
(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,6S,7R)-3-(2-hydroxyethyl)-9-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 25086034
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)C(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCCC)C23S[C@@H]1CC3C.
What is the InChIKey of (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?
The InChIKey is GSIRRJGBYSDWMS-MMJCDPBNSA-N. The full InChI is InChI=1S/C25H39N3O4S/c1-6-9-13-27(12-8-3)24(32)21-25-17(4)16-18(33-25)19(22(30)26(5)11-7-2)20(25)23(31)28(21)14-10-15-29/h7-8,17-21,29H,2-3,6,9-16H2,1,4-5H3/t17?,18-,19+,20+,21?,25?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.67 g/mol, XLogP of 2.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25092721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).