4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

C28H39N5O4Si — CID 23929887

IUPAC4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1ccc(NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C28H39N5O4Si/c1-19-25(37-26(27(19)38(2,3)36)14-16-33-18-24(15-17-34)31-32-33)13-6-20-4-11-23(12-5-20)30-28(35)21-7-9-22(29)10-8-21/h4-5,7-12,18-19,25-27,34,36H,6,13-17,29H2,1-3H3,(H,30,35)/t19-,25+,26-,27+/m0/s1
InChIKeyRBFWPMPRTBPPMD-DWJNZRAMSA-N
MW537.74 g/mol
LogP3.64
Rot. Bonds11

About 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide

4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (PubChem CID 23929887) has the molecular formula C28H39N5O4Si and a molecular weight of 537.74 g/mol. Its IUPAC name is 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
PubChem CID23929887
Molecular FormulaC28H39N5O4Si
Molecular Weight537.74 g/mol
Exact Mass537.28
IUPAC Name4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1ccc(NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C28H39N5O4Si/c1-19-25(37-26(27(19)38(2,3)36)14-16-33-18-24(15-17-34)31-32-33)13-6-20-4-11-23(12-5-20)30-28(35)21-7-9-22(29)10-8-21/h4-5,7-12,18-19,25-27,34,36H,6,13-17,29H2,1-3H3,(H,30,35)/t19-,25+,26-,27+/m0/s1
InChIKeyRBFWPMPRTBPPMD-DWJNZRAMSA-N
XLogP3.64
TPSA135.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?
The IUPAC name of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide (CID 23929887) is 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CCn2cc(CCO)nn2)O[C@@H]1CCc1ccc(NC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?
The InChIKey is RBFWPMPRTBPPMD-DWJNZRAMSA-N. The full InChI is InChI=1S/C28H39N5O4Si/c1-19-25(37-26(27(19)38(2,3)36)14-16-33-18-24(15-17-34)31-32-33)13-6-20-4-11-23(12-5-20)30-28(35)21-7-9-22(29)10-8-21/h4-5,7-12,18-19,25-27,34,36H,6,13-17,29H2,1-3H3,(H,30,35)/t19-,25+,26-,27+/m0/s1.
What are the key properties of 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide?
4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide has a molecular weight of 537.74 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]benzamide is sourced from PubChem (CID 23929887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).