N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C42H45FN4O5Si — CID 23759445

IUPACN-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc12
InChIInChI=1S/C42H45FN4O5Si/c1-28-40(53(2,3)43)37(24-39(50)46(20-21-48)26-29-12-6-4-7-13-29)52-42(28)34-23-32(45-38(49)22-31-25-44-35-17-11-10-16-33(31)35)18-19-36(34)47(41(42)51)27-30-14-8-5-9-15-30/h4-19,23,25,28,37,40,44,48H,20-22,24,26-27H2,1-3H3,(H,45,49)/t28-,37+,40-,42+/m0/s1
InChIKeyWIANDDUJCBMREE-ZVGPKWSQSA-N
MW732.93 g/mol
LogP7.08
Rot. Bonds12

About N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23759445) has the molecular formula C42H45FN4O5Si and a molecular weight of 732.93 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23759445
Molecular FormulaC42H45FN4O5Si
Molecular Weight732.93 g/mol
Exact Mass732.31
IUPAC NameN-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc12
InChIInChI=1S/C42H45FN4O5Si/c1-28-40(53(2,3)43)37(24-39(50)46(20-21-48)26-29-12-6-4-7-13-29)52-42(28)34-23-32(45-38(49)22-31-25-44-35-17-11-10-16-33(31)35)18-19-36(34)47(41(42)51)27-30-14-8-5-9-15-30/h4-19,23,25,28,37,40,44,48H,20-22,24,26-27H2,1-3H3,(H,45,49)/t28-,37+,40-,42+/m0/s1
InChIKeyWIANDDUJCBMREE-ZVGPKWSQSA-N
XLogP7.08
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901579
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-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23985237
N-[4-[[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-5-[[2-(1H-indol-3-yl)acetyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
CID 23900836
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-chloro-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901293
N-[(3S,3'S,4'R,5'S)-1-benzyl-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
CID 23985387
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-5-chloro-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23873363
(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
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23929293
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
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-[4-[[(3S,3'S,4'R,5'S)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
CID 23759358

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23759445) is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(NC(=O)Cc3c[nH]c4ccccc34)cc12.
What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is WIANDDUJCBMREE-ZVGPKWSQSA-N. The full InChI is InChI=1S/C42H45FN4O5Si/c1-28-40(53(2,3)43)37(24-39(50)46(20-21-48)26-29-12-6-4-7-13-29)52-42(28)34-23-32(45-38(49)22-31-25-44-35-17-11-10-16-33(31)35)18-19-36(34)47(41(42)51)27-30-14-8-5-9-15-30/h4-19,23,25,28,37,40,44,48H,20-22,24,26-27H2,1-3H3,(H,45,49)/t28-,37+,40-,42+/m0/s1.
What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 732.93 g/mol, XLogP of 7.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[fluoro(dimethyl)silyl]-5-[[2-(1H-indol-3-yl)acetyl]amino]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23759445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).