(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide

C42H48N4O9Si — CID 23873672

IUPAC(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(NC(=O)[C@H](C)O)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
InChIInChI=1S/C42H48N4O9Si/c1-27-39(56(4,5)34-17-15-33(54-3)16-18-34)37(24-38(49)44(20-21-47)25-29-10-7-6-8-11-29)55-42(27)35-23-32(46(52)53)14-19-36(35)45(41(42)51)26-30-12-9-13-31(22-30)43-40(50)28(2)48/h6-19,22-23,27-28,37,39,47-48H,20-21,24-26H2,1-5H3,(H,43,50)/t27-,28+,37+,39-,42+/m1/s1
InChIKeyWZZYLSLQDZAXOQ-YALJUFEZSA-N
MW780.95 g/mol
LogP5.10
Rot. Bonds14

About (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide

(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide (PubChem CID 23873672) has the molecular formula C42H48N4O9Si and a molecular weight of 780.95 g/mol. Its IUPAC name is (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
PubChem CID23873672
Molecular FormulaC42H48N4O9Si
Molecular Weight780.95 g/mol
Exact Mass780.32
IUPAC Name(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(NC(=O)[C@H](C)O)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1
InChIInChI=1S/C42H48N4O9Si/c1-27-39(56(4,5)34-17-15-33(54-3)16-18-34)37(24-38(49)44(20-21-47)25-29-10-7-6-8-11-29)55-42(27)35-23-32(46(52)53)14-19-36(35)45(41(42)51)26-30-12-9-13-31(22-30)43-40(50)28(2)48/h6-19,22-23,27-28,37,39,47-48H,20-21,24-26H2,1-5H3,(H,43,50)/t27-,28+,37+,39-,42+/m1/s1
InChIKeyWZZYLSLQDZAXOQ-YALJUFEZSA-N
XLogP5.10
TPSA171.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide with MolForge

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Related Compounds

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'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23901286
N-benzyl-N-(2-hydroxyethyl)-2-[(2'S,3S,3'R,4'S)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23788283
(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
(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-bromo-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide
CID 23929589
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-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-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-5-methoxy-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]acetamide
CID 23873357
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23985225
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-[(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-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23757591

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide (CID 23873672) is (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N(CCO)Cc3ccccc3)O[C@@]3(C(=O)N(Cc4cccc(NC(=O)[C@H](C)O)c4)c4ccc([N+](=O)[O-])cc43)[C@@H]2C)cc1.
What is the InChIKey of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?
The InChIKey is WZZYLSLQDZAXOQ-YALJUFEZSA-N. The full InChI is InChI=1S/C42H48N4O9Si/c1-27-39(56(4,5)34-17-15-33(54-3)16-18-34)37(24-38(49)44(20-21-47)25-29-10-7-6-8-11-29)55-42(27)35-23-32(46(52)53)14-19-36(35)45(41(42)51)26-30-12-9-13-31(22-30)43-40(50)28(2)48/h6-19,22-23,27-28,37,39,47-48H,20-21,24-26H2,1-5H3,(H,43,50)/t27-,28+,37+,39-,42+/m1/s1.
What are the key properties of (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide?
(2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide has a molecular weight of 780.95 g/mol, XLogP of 5.10, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 23873672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).