3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid

C63H101N7O10Si3 — CID 164772200

IUPAC3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid
SMILESCC(OCC1c2ccccc2-c2ccccc21)N(C)N(C)Cc1cc2ccccc2n1CCC(=O)NCC(=O)N(CCCC(C)(C)[Si](C)(C)O)CC(=O)N(CCCC(C)(C)[Si](C)(C)O)CC(=O)N(CCCC(C)(C)[Si](C)(C)O)CCC(=O)O
InChIInChI=1S/C63H101N7O10Si3/c1-47(80-46-54-52-28-19-17-26-50(52)51-27-18-20-29-53(51)54)66(9)65(8)43-49-41-48-25-16-21-30-55(48)70(49)40-31-56(71)64-42-57(72)68(37-23-34-62(4,5)82(12,13)78)45-59(74)69(38-24-35-63(6,7)83(14,15)79)44-58(73)67(39-32-60(75)76)36-22-33-61(2,3)81(10,11)77/h16-21,25-30,41,47,54,77-79H,22-24,31-40,42-46H2,1-15H3,(H,64,71)(H,75,76)
InChIKeyPTIQZMUPCDQGIO-UHFFFAOYSA-N
MW1200.80 g/mol
LogP9.84
Rot. Bonds34

About 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid

3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid (PubChem CID 164772200) has the molecular formula C63H101N7O10Si3 and a molecular weight of 1200.80 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid
PubChem CID164772200
Molecular FormulaC63H101N7O10Si3
Molecular Weight1200.80 g/mol
Exact Mass1199.69
IUPAC Name3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid
SMILESCC(OCC1c2ccccc2-c2ccccc21)N(C)N(C)Cc1cc2ccccc2n1CCC(=O)NCC(=O)N(CCCC(C)(C)[Si](C)(C)O)CC(=O)N(CCCC(C)(C)[Si](C)(C)O)CC(=O)N(CCCC(C)(C)[Si](C)(C)O)CCC(=O)O
InChIInChI=1S/C63H101N7O10Si3/c1-47(80-46-54-52-28-19-17-26-50(52)51-27-18-20-29-53(51)54)66(9)65(8)43-49-41-48-25-16-21-30-55(48)70(49)40-31-56(71)64-42-57(72)68(37-23-34-62(4,5)82(12,13)78)45-59(74)69(38-24-35-63(6,7)83(14,15)79)44-58(73)67(39-32-60(75)76)36-22-33-61(2,3)81(10,11)77/h16-21,25-30,41,47,54,77-79H,22-24,31-40,42-46H2,1-15H3,(H,64,71)(H,75,76)
InChIKeyPTIQZMUPCDQGIO-UHFFFAOYSA-N
XLogP9.84
TPSA208.66 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.80
LogP ≤ 59.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid with MolForge

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Related Compounds

[(1S,2R,5S,6S,16E,18E,20R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[[2-[[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoyl-methylamino]propanoate
CID 155622111
(2S)-2-[3-[[(2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid
CID 175689285
2-[3-[[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-4-oxobutanoyl]amino]propanoyl-methylamino]propanoic acid
CID 175745677
3-[[(2S,3R)-4-(2-aminoethylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxobutanoyl]amino]propanoic acid;3-[[(2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethylamino]-3-methyl-4-oxobutanoyl]amino]propanoic acid;[fluoro(phosphanylidyne)-λ5-phosphanyl] 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoate
CID 163847331
carbon dioxide;9H-fluoren-9-ylmethyl N-[2-[2-(2-ethoxyethoxy)ethylamino]-2-oxoethyl]-N-[2-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]ethyl]carbamate
CID 158534769
5-[2-[2-[3-[1-carboxyethyl(methyl)amino]-3-oxopropoxy]ethoxy]ethylamino]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]pentanoic acid
CID 123986734
9H-fluoren-9-ylmethyl N-[[1-[3-[[(2S)-4-amino-1-[2-[2-[3-[methyl-[(2S)-1-nitroso-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
CID 155184062
(2S)-2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]-4-oxobutanoyl]-methylamino]propanoic acid
CID 154501702
4-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]-4-oxobutanoic acid
CID 118109531
3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoic acid
CID 86718979
(4S)-8-[2-[(5S)-5-[[(4S)-1-(carbamoylamino)-5-oxoheptan-4-yl]carbamoyl]-6-methyl-3-oxoheptoxy]ethoxy]-4-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoylamino]-5-oxooctanoic acid
CID 158733484
9H-fluoren-9-ylmethyl N-[[1-[3-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]hydrazinyl]-3-oxopropyl]indol-2-yl]methyl-methylamino]-N-methylcarbamate
CID 121464277

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid (CID 164772200) is 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid is CC(OCC1c2ccccc2-c2ccccc21)N(C)N(C)Cc1cc2ccccc2n1CCC(=O)NCC(=O)N(CCCC(C)(C)[Si](C)(C)O)CC(=O)N(CCCC(C)(C)[Si](C)(C)O)CC(=O)N(CCCC(C)(C)[Si](C)(C)O)CCC(=O)O.
What is the InChIKey of 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid?
The InChIKey is PTIQZMUPCDQGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H101N7O10Si3/c1-47(80-46-54-52-28-19-17-26-50(52)51-27-18-20-29-53(51)54)66(9)65(8)43-49-41-48-25-16-21-30-55(48)70(49)40-31-56(71)64-42-57(72)68(37-23-34-62(4,5)82(12,13)78)45-59(74)69(38-24-35-63(6,7)83(14,15)79)44-58(73)67(39-32-60(75)76)36-22-33-61(2,3)81(10,11)77/h16-21,25-30,41,47,54,77-79H,22-24,31-40,42-46H2,1-15H3,(H,64,71)(H,75,76).
What are the key properties of 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid?
3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid has a molecular weight of 1200.80 g/mol, XLogP of 9.84, 34 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-[3-[2-[[[1-(9H-fluoren-9-ylmethoxy)ethyl-methylamino]-methylamino]methyl]indol-1-yl]propanoylamino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]acetyl]-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]propanoic acid is sourced from PubChem (CID 164772200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).