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

C45H59N5O7 — CID 118109492

IUPACtert-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
SMILESCN(Cc1cc2ccccc2n1CCC(=O)N1CCC(NCCOCCOCCC(=O)OC(C)(C)C)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H59N5O7/c1-45(2,3)57-43(52)21-26-54-28-29-55-27-22-46-34-18-23-49(24-19-34)42(51)20-25-50-35(30-33-12-6-11-17-41(33)50)31-47(4)48(5)44(53)56-32-40-38-15-9-7-13-36(38)37-14-8-10-16-39(37)40/h6-17,30,34,40,46H,18-29,31-32H2,1-5H3
InChIKeyDXRDOHPEIIMULO-UHFFFAOYSA-N
MW782.00 g/mol
LogP6.60
Rot. Bonds18

About 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

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 (PubChem CID 118109492) has the molecular formula C45H59N5O7 and a molecular weight of 782.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID118109492
Molecular FormulaC45H59N5O7
Molecular Weight782.00 g/mol
Exact Mass781.44
IUPAC Nametert-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
SMILESCN(Cc1cc2ccccc2n1CCC(=O)N1CCC(NCCOCCOCCC(=O)OC(C)(C)C)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C45H59N5O7/c1-45(2,3)57-43(52)21-26-54-28-29-55-27-22-46-34-18-23-49(24-19-34)42(51)20-25-50-35(30-33-12-6-11-17-41(33)50)31-47(4)48(5)44(53)56-32-40-38-15-9-7-13-36(38)37-14-8-10-16-39(37)40/h6-17,30,34,40,46H,18-29,31-32H2,1-5H3
InChIKeyDXRDOHPEIIMULO-UHFFFAOYSA-N
XLogP6.60
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.00
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
tert-butyl 3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]-5-nitroindol-1-yl]propanoate
CID 164834025
3-[2-[2-[[1-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
CID 138744679
3-[2-[2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[3-[2-[[[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-methylamino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
CID 162502768
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
[(2R,5S,6S,16E,18E,20R,21S)-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-[[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-oxobutanoyl]-methylamino]propanoate
CID 177107448
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cc2ccccc2n1CCC(=O)N1CCC(NCCOCCOCCC(=O)OC(C)(C)C)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is DXRDOHPEIIMULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N5O7/c1-45(2,3)57-43(52)21-26-54-28-29-55-27-22-46-34-18-23-49(24-19-34)42(51)20-25-50-35(30-33-12-6-11-17-41(33)50)31-47(4)48(5)44(53)56-32-40-38-15-9-7-13-36(38)37-14-8-10-16-39(37)40/h6-17,30,34,40,46H,18-29,31-32H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 782.00 g/mol, XLogP of 6.60, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118109492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).