4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide

C35H41FN4O5Si — CID 23757490

IUPAC4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide
SMILESC=CCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)c3ccc(N)cc3)ccc21
InChIInChI=1S/C35H41FN4O5Si/c1-5-17-40-29-16-15-27(38-33(43)25-11-13-26(37)14-12-25)20-28(29)35(34(40)44)23(2)32(46(3,4)36)30(45-35)21-31(42)39(18-19-41)22-24-9-7-6-8-10-24/h5-16,20,23,30,32,41H,1,17-19,21-22,37H2,2-4H3,(H,38,43)/t23-,30+,32-,35+/m0/s1
InChIKeyRNWMDOYLNBMAPK-QAEZYVEPSA-N
MW644.82 g/mol
LogP5.24
Rot. Bonds11

About 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide

4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide (PubChem CID 23757490) has the molecular formula C35H41FN4O5Si and a molecular weight of 644.82 g/mol. Its IUPAC name is 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide
PubChem CID23757490
Molecular FormulaC35H41FN4O5Si
Molecular Weight644.82 g/mol
Exact Mass644.28
IUPAC Name4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide
SMILESC=CCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)c3ccc(N)cc3)ccc21
InChIInChI=1S/C35H41FN4O5Si/c1-5-17-40-29-16-15-27(38-33(43)25-11-13-26(37)14-12-25)20-28(29)35(34(40)44)23(2)32(46(3,4)36)30(45-35)21-31(42)39(18-19-41)22-24-9-7-6-8-10-24/h5-16,20,23,30,32,41H,1,17-19,21-22,37H2,2-4H3,(H,38,43)/t23-,30+,32-,35+/m0/s1
InChIKeyRNWMDOYLNBMAPK-QAEZYVEPSA-N
XLogP5.24
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide with MolForge

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Related Compounds

N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23872515
4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23956139
N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23873836
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
CID 23757648
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23872720
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23984035
methyl 5-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
CID 23983955
N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23788285
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23956260
N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-chloro-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23817141
N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide
CID 23872372
(2S)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-1-[[3-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
CID 23758463

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?
The IUPAC name of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide (CID 23757490) is 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide.
What is the SMILES notation for 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?
The canonical SMILES for 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N(CCO)Cc3ccccc3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)c3ccc(N)cc3)ccc21.
What is the InChIKey of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?
The InChIKey is RNWMDOYLNBMAPK-QAEZYVEPSA-N. The full InChI is InChI=1S/C35H41FN4O5Si/c1-5-17-40-29-16-15-27(38-33(43)25-11-13-26(37)14-12-25)20-28(29)35(34(40)44)23(2)32(46(3,4)36)30(45-35)21-31(42)39(18-19-41)22-24-9-7-6-8-10-24/h5-16,20,23,30,32,41H,1,17-19,21-22,37H2,2-4H3,(H,38,43)/t23-,30+,32-,35+/m0/s1.
What are the key properties of 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide?
4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide has a molecular weight of 644.82 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide is sourced from PubChem (CID 23757490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).