(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H38BrN3O4S — CID 23812983

IUPAC(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)CC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC2(CC3Br)C1C(=O)NC(C)(C)C
InChIInChI=1S/C27H38BrN3O4S/c1-15(2)11-17(14-32)31-22(24(34)30-26(3,4)5)27-12-18(28)21(36-27)19(20(27)25(31)35)23(33)29-13-16-9-7-6-8-10-16/h6-10,15,17-22,32H,11-14H2,1-5H3,(H,29,33)(H,30,34)/t17?,18?,19-,20+,21-,22?,27?/m1/s1
InChIKeyUTCVDFOIOCBVQF-BVWLSQTHSA-N
MW580.59 g/mol
LogP3.09
Rot. Bonds8

About (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812983) has the molecular formula C27H38BrN3O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23812983
Molecular FormulaC27H38BrN3O4S
Molecular Weight580.59 g/mol
Exact Mass579.18
IUPAC Name(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC(C)CC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC2(CC3Br)C1C(=O)NC(C)(C)C
InChIInChI=1S/C27H38BrN3O4S/c1-15(2)11-17(14-32)31-22(24(34)30-26(3,4)5)27-12-18(28)21(36-27)19(20(27)25(31)35)23(33)29-13-16-9-7-6-8-10-16/h6-10,15,17-22,32H,11-14H2,1-5H3,(H,29,33)(H,30,34)/t17?,18?,19-,20+,21-,22?,27?/m1/s1
InChIKeyUTCVDFOIOCBVQF-BVWLSQTHSA-N
XLogP3.09
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-propan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783931
(5S,6S,7S)-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981586
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(4-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925682
(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897821
(5S,6S,7S)-2-N-benzyl-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813107
(5S,6R,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953393
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981607
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981534
(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812968
(5S,6S,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812998
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897852
ethyl (5S,6R,7R)-2-(benzylcarbamoyl)-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838752

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812983) is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)CC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC2(CC3Br)C1C(=O)NC(C)(C)C.
What is the InChIKey of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is UTCVDFOIOCBVQF-BVWLSQTHSA-N. The full InChI is InChI=1S/C27H38BrN3O4S/c1-15(2)11-17(14-32)31-22(24(34)30-26(3,4)5)27-12-18(28)21(36-27)19(20(27)25(31)35)23(33)29-13-16-9-7-6-8-10-16/h6-10,15,17-22,32H,11-14H2,1-5H3,(H,29,33)(H,30,34)/t17?,18?,19-,20+,21-,22?,27?/m1/s1.
What are the key properties of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 580.59 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-tert-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).