(5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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

C26H41N3O4S — CID 23841875

IUPAC(5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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(C(CC)CO)C(C(=O)N(CC=C)C(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C26H41N3O4S/c1-9-12-27(8)22(31)19-18-14-16(4)26(34-18)20(19)23(32)29(17(11-3)15-30)21(26)24(33)28(13-10-2)25(5,6)7/h9-10,16-21,30H,1-2,11-15H2,3-8H3/t16?,17?,18-,19+,20+,21?,26?/m1/s1
InChIKeyGDNBXMDZECVDGB-YRFHMFLFSA-N
MW491.70 g/mol
LogP2.55
Rot. Bonds9

About (5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23841875) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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 CID23841875
Molecular FormulaC26H41N3O4S
Molecular Weight491.70 g/mol
Exact Mass491.28
IUPAC Name(5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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(C(CC)CO)C(C(=O)N(CC=C)C(C)(C)C)C23S[C@@H]1CC3C
InChIInChI=1S/C26H41N3O4S/c1-9-12-27(8)22(31)19-18-14-16(4)26(34-18)20(19)23(32)29(17(11-3)15-30)21(26)24(33)28(13-10-2)25(5,6)7/h9-10,16-21,30H,1-2,11-15H2,3-8H3/t16?,17?,18-,19+,20+,21?,26?/m1/s1
InChIKeyGDNBXMDZECVDGB-YRFHMFLFSA-N
XLogP2.55
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 52.55
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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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

but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895871
(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,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)-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-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-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23923732
(5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23951534
but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951718
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25091798
(5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841876
ethyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978686

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23841875) is (5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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(C(CC)CO)C(C(=O)N(CC=C)C(C)(C)C)C23S[C@@H]1CC3C.
What is the InChIKey of (5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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 GDNBXMDZECVDGB-YRFHMFLFSA-N. The full InChI is InChI=1S/C26H41N3O4S/c1-9-12-27(8)22(31)19-18-14-16(4)26(34-18)20(19)23(32)29(17(11-3)15-30)21(26)24(33)28(13-10-2)25(5,6)7/h9-10,16-21,30H,1-2,11-15H2,3-8H3/t16?,17?,18-,19+,20+,21?,26?/m1/s1.
What are the key properties of (5S,6S,7R)-2-N-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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 491.70 g/mol, XLogP of 2.55, 9 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-tert-butyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23841875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).