(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C23H31N3O4S — CID 23783163

IUPAC(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3
InChIInChI=1S/C23H31N3O4S/c1-13(2)24-20(29)18-23-11-10-22(4,31-23)16(17(23)21(30)26(18)14(3)12-27)19(28)25-15-8-6-5-7-9-15/h5-9,13-14,16-18,27H,10-12H2,1-4H3,(H,24,29)(H,25,28)/t14-,16-,17+,18?,22+,23?/m1/s1
InChIKeyBCGLPYGJALGHGE-VMVZGRNTSA-N
MW445.59 g/mol
LogP2.01
Rot. Bonds6

About (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783163) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23783163
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3
InChIInChI=1S/C23H31N3O4S/c1-13(2)24-20(29)18-23-11-10-22(4,31-23)16(17(23)21(30)26(18)14(3)12-27)19(28)25-15-8-6-5-7-9-15/h5-9,13-14,16-18,27H,10-12H2,1-4H3,(H,24,29)(H,25,28)/t14-,16-,17+,18?,22+,23?/m1/s1
InChIKeyBCGLPYGJALGHGE-VMVZGRNTSA-N
XLogP2.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6S,7R)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783425
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812184
(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-(4-methoxyphenyl)-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841302
(5S,6R,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869291
(5S,6S,7R)-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897463
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23754177
(5S,6S,7R)-2-N-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812393
ethyl (5S,6S,7R)-2-[(4-chlorophenyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809888
(5S,6R,7S)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952881
(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783440
(5S,6S,7R)-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897406
(5S,6S,7R)-2-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841306

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783163) is (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)NC(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@]3(C)CCC12S3.
What is the InChIKey of (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BCGLPYGJALGHGE-VMVZGRNTSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-13(2)24-20(29)18-23-11-10-22(4,31-23)16(17(23)21(30)26(18)14(3)12-27)19(28)25-15-8-6-5-7-9-15/h5-9,13-14,16-18,27H,10-12H2,1-4H3,(H,24,29)(H,25,28)/t14-,16-,17+,18?,22+,23?/m1/s1.
What are the key properties of (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 445.59 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).