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

C55H60N6O9 — CID 162502768

IUPAC3-[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
SMILESCN(Cc1cc2cccnc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C55H60N6O9/c1-57(58(2)54(65)69-36-49-45-17-7-3-13-41(45)42-14-4-8-18-46(42)49)35-40-34-38-12-11-25-56-53(38)60(40)28-23-51(62)59-26-21-39(22-27-59)61(29-31-68-33-32-67-30-24-52(63)64)55(66)70-37-50-47-19-9-5-15-43(47)44-16-6-10-20-48(44)50/h3-20,25,34,39,49-50H,21-24,26-33,35-37H2,1-2H3,(H,63,64)
InChIKeyMLVHQICDCADJDW-UHFFFAOYSA-N
MW949.12 g/mol
LogP8.40
Rot. Bonds20

About 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

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 (PubChem CID 162502768) has the molecular formula C55H60N6O9 and a molecular weight of 949.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162502768
Molecular FormulaC55H60N6O9
Molecular Weight949.12 g/mol
Exact Mass948.44
IUPAC Name3-[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
SMILESCN(Cc1cc2cccnc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C55H60N6O9/c1-57(58(2)54(65)69-36-49-45-17-7-3-13-41(45)42-14-4-8-18-46(42)49)35-40-34-38-12-11-25-56-53(38)60(40)28-23-51(62)59-26-21-39(22-27-59)61(29-31-68-33-32-67-30-24-52(63)64)55(66)70-37-50-47-19-9-5-15-43(47)44-16-6-10-20-48(44)50/h3-20,25,34,39,49-50H,21-24,26-33,35-37H2,1-2H3,(H,63,64)
InChIKeyMLVHQICDCADJDW-UHFFFAOYSA-N
XLogP8.40
TPSA156.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.12
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cc2cccnc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)CC1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is MLVHQICDCADJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N6O9/c1-57(58(2)54(65)69-36-49-45-17-7-3-13-41(45)42-14-4-8-18-46(42)49)35-40-34-38-12-11-25-56-53(38)60(40)28-23-51(62)59-26-21-39(22-27-59)61(29-31-68-33-32-67-30-24-52(63)64)55(66)70-37-50-47-19-9-5-15-43(47)44-16-6-10-20-48(44)50/h3-20,25,34,39,49-50H,21-24,26-33,35-37H2,1-2H3,(H,63,64).
What are the key properties of 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?
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 has a molecular weight of 949.12 g/mol, XLogP of 8.40, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162502768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).