(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H32N6O4S — CID 23981795

IUPAC(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC1C[C@H]2SC13C(C(=O)NCn1nnc4ccccc41)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C32H32N6O4S/c1-19-16-25-26(29(40)34-21-12-6-3-7-13-21)27-31(42)38(24(17-39)20-10-4-2-5-11-20)28(32(19,27)43-25)30(41)33-18-37-23-15-9-8-14-22(23)35-36-37/h2-15,19,24-28,39H,16-18H2,1H3,(H,33,41)(H,34,40)/t19?,24-,25-,26+,27+,28?,32?/m1/s1
InChIKeyNLSOVOCBBRGPJW-UTWUKABHSA-N
MW596.71 g/mol
LogP3.21
Rot. Bonds8

About (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23981795) has the molecular formula C32H32N6O4S and a molecular weight of 596.71 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23981795
Molecular FormulaC32H32N6O4S
Molecular Weight596.71 g/mol
Exact Mass596.22
IUPAC Name(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC1C[C@H]2SC13C(C(=O)NCn1nnc4ccccc41)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C32H32N6O4S/c1-19-16-25-26(29(40)34-21-12-6-3-7-13-21)27-31(42)38(24(17-39)20-10-4-2-5-11-20)28(32(19,27)43-25)30(41)33-18-37-23-15-9-8-14-22(23)35-36-37/h2-15,19,24-28,39H,16-18H2,1H3,(H,33,41)(H,34,40)/t19?,24-,25-,26+,27+,28?,32?/m1/s1
InChIKeyNLSOVOCBBRGPJW-UTWUKABHSA-N
XLogP3.21
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.71
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23981795) is (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1C[C@H]2SC13C(C(=O)NCn1nnc4ccccc41)N([C@H](CO)c1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is NLSOVOCBBRGPJW-UTWUKABHSA-N. The full InChI is InChI=1S/C32H32N6O4S/c1-19-16-25-26(29(40)34-21-12-6-3-7-13-21)27-31(42)38(24(17-39)20-10-4-2-5-11-20)28(32(19,27)43-25)30(41)33-18-37-23-15-9-8-14-22(23)35-36-37/h2-15,19,24-28,39H,16-18H2,1H3,(H,33,41)(H,34,40)/t19?,24-,25-,26+,27+,28?,32?/m1/s1.
What are the key properties of (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 596.71 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23981795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).