(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H43N3O4S — CID 23753983

IUPAC(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3
InChIInChI=1S/C27H43N3O4S/c1-7-11-17-29(16-10-4)25(34)22-27-13-12-26(6,35-27)20(23(32)28(14-8-2)15-9-3)21(27)24(33)30(22)19(5)18-31/h8,10,19-22,31H,2,4,7,9,11-18H2,1,3,5-6H3/t19-,20-,21+,22?,26+,27?/m1/s1
InChIKeyWHFOPPYRHPJTFT-ZLFSXYITSA-N
MW505.73 g/mol
LogP3.09
Rot. Bonds13

About (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753983) 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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23753983
Molecular FormulaC27H43N3O4S
Molecular Weight505.73 g/mol
Exact Mass505.30
IUPAC Name(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3
InChIInChI=1S/C27H43N3O4S/c1-7-11-17-29(16-10-4)25(34)22-27-13-12-26(6,35-27)20(23(32)28(14-8-2)15-9-3)21(27)24(33)30(22)19(5)18-31/h8,10,19-22,31H,2,4,7,9,11-18H2,1,3,5-6H3/t19-,20-,21+,22?,26+,27?/m1/s1
InChIKeyWHFOPPYRHPJTFT-ZLFSXYITSA-N
XLogP3.09
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-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 23753983) is (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)CCC)[C@]3(C)CCC12S3.
What is the InChIKey of (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is WHFOPPYRHPJTFT-ZLFSXYITSA-N. The full InChI is InChI=1S/C27H43N3O4S/c1-7-11-17-29(16-10-4)25(34)22-27-13-12-26(6,35-27)20(23(32)28(14-8-2)15-9-3)21(27)24(33)30(22)19(5)18-31/h8,10,19-22,31H,2,4,7,9,11-18H2,1,3,5-6H3/t19-,20-,21+,22?,26+,27?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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, 13 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-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).