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

C27H43N3O4S — CID 23754086

IUPAC(5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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(CCCCCO)C(C(=O)N(CC=C)CCCC)C23CC[C@]1(C)S3
InChIInChI=1S/C27H43N3O4S/c1-6-9-17-29(16-8-3)25(34)22-27-14-13-26(4,35-27)20(23(32)28(5)15-7-2)21(27)24(33)30(22)18-11-10-12-19-31/h7-8,20-22,31H,2-3,6,9-19H2,1,4-5H3/t20-,21+,22?,26+,27?/m1/s1
InChIKeyRSKCJUFYUYBKRA-REHOWLNLSA-N
MW505.73 g/mol
LogP3.09
Rot. Bonds14

About (5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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 23754086) has the molecular formula C27H43N3O4S and a molecular weight of 505.73 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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 CID23754086
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC Name(5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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(CCCCCO)C(C(=O)N(CC=C)CCCC)C23CC[C@]1(C)S3
InChIInChI=1S/C27H43N3O4S/c1-6-9-17-29(16-8-3)25(34)22-27-14-13-26(4,35-27)20(23(32)28(5)15-7-2)21(27)24(33)30(22)18-11-10-12-19-31/h7-8,20-22,31H,2-3,6,9-19H2,1,4-5H3/t20-,21+,22?,26+,27?/m1/s1
InChIKeyRSKCJUFYUYBKRA-REHOWLNLSA-N
XLogP3.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 53.09
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'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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 23754086) is (5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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(CCCCCO)C(C(=O)N(CC=C)CCCC)C23CC[C@]1(C)S3.
What is the InChIKey of (5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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 RSKCJUFYUYBKRA-REHOWLNLSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-6-9-17-29(16-8-3)25(34)22-27-14-13-26(4,35-27)20(23(32)28(5)15-7-2)21(27)24(33)30(22)18-11-10-12-19-31/h7-8,20-22,31H,2-3,6,9-19H2,1,4-5H3/t20-,21+,22?,26+,27?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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 505.73 g/mol, XLogP of 3.09, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-butyl-3-(5-hydroxypentyl)-6-N,7-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 23754086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).