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

C55H60N6O10 — CID 158534769

IUPACcarbon 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
SMILESCCOCCOCCNC(=O)CN(CCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21.O=C=O
InChIInChI=1S/C54H60N6O8.CO2/c1-4-65-31-32-66-30-27-56-52(62)35-59(54(64)68-37-49-46-22-12-8-18-42(46)43-19-9-13-23-47(43)49)29-26-55-51(61)25-28-60-39(33-38-15-5-14-24-50(38)60)34-57(2)58(3)53(63)67-36-48-44-20-10-6-16-40(44)41-17-7-11-21-45(41)48;2-1-3/h5-24,33,48-49H,4,25-32,34-37H2,1-3H3,(H,55,61)(H,56,62);
InChIKeyHNUPHRAOWBKPCC-UHFFFAOYSA-N
MW965.12 g/mol
LogP7.21
Rot. Bonds22

About 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

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 (PubChem CID 158534769) has the molecular formula C55H60N6O10 and a molecular weight of 965.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbon 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
PubChem CID158534769
Molecular FormulaC55H60N6O10
Molecular Weight965.12 g/mol
Exact Mass964.44
IUPAC Namecarbon 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
SMILESCCOCCOCCNC(=O)CN(CCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21.O=C=O
InChIInChI=1S/C54H60N6O8.CO2/c1-4-65-31-32-66-30-27-56-52(62)35-59(54(64)68-37-49-46-22-12-8-18-42(46)43-19-9-13-23-47(43)49)29-26-55-51(61)25-28-60-39(33-38-15-5-14-24-50(38)60)34-57(2)58(3)53(63)67-36-48-44-20-10-6-16-40(44)41-17-7-11-21-45(41)48;2-1-3/h5-24,33,48-49H,4,25-32,34-37H2,1-3H3,(H,55,61)(H,56,62);
InChIKeyHNUPHRAOWBKPCC-UHFFFAOYSA-N
XLogP7.21
TPSA178.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.12
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (4R)-4-[2-(2-ethoxyethoxy)ethylcarbamoyl]-8-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]-6-oxooctanoate;carbon dioxide
CID 161065257
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
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
tert-butyl 3-[2-[2-[[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoate
CID 118109492
(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
(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
(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
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]-3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanamide
CID 146535745
2-[[2-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylazanium
CID 123970093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCOCCNC(=O)CN(CCNC(=O)CCn1c(CN(C)N(C)C(=O)OCC2c3ccccc3-c3ccccc32)cc2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21.O=C=O.
What is the InChIKey of 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?
The InChIKey is HNUPHRAOWBKPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N6O8.CO2/c1-4-65-31-32-66-30-27-56-52(62)35-59(54(64)68-37-49-46-22-12-8-18-42(46)43-19-9-13-23-47(43)49)29-26-55-51(61)25-28-60-39(33-38-15-5-14-24-50(38)60)34-57(2)58(3)53(63)67-36-48-44-20-10-6-16-40(44)41-17-7-11-21-45(41)48;2-1-3/h5-24,33,48-49H,4,25-32,34-37H2,1-3H3,(H,55,61)(H,56,62);.
What are the key properties of 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?
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 has a molecular weight of 965.12 g/mol, XLogP of 7.21, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158534769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).