N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide

C61H88F3N11O7 — CID 170129032

IUPACN-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3CCC(NC(=O)C4CCC(NC(=O)CCCOC5CCC(OCCNCC6CC(=O)N(C)[C@@H]6c6cccnc6)CC5)CC4)CC3)nc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C61H88F3N11O7/c1-37(76)67-51-34-45(73-60(2,3)4)19-25-52(51)75-29-26-50(59(75)80)71-57-48-33-42(61(62,63)64)14-24-49(48)70-56(72-57)38-10-15-44(16-11-38)69-58(79)39-12-17-43(18-13-39)68-53(77)9-7-30-81-46-20-22-47(23-21-46)82-31-28-66-36-41-32-54(78)74(5)55(41)40-8-6-27-65-35-40/h6,8,14,24,27,33,35,38-39,41,43-47,50-52,55,66,73H,7,9-13,15-23,25-26,28-32,34,36H2,1-5H3,(H,67,76)(H,68,77)(H,69,79)(H,70,71,72)/t38?,39?,41?,43?,44?,45-,46?,47?,50+,51-,52+,55-/m1/s1
InChIKeyRVEHKRIISDKGNL-NERIQCADSA-N
MW1144.44 g/mol
LogP7.62
Rot. Bonds21

About N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide

N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide (PubChem CID 170129032) has the molecular formula C61H88F3N11O7 and a molecular weight of 1144.44 g/mol. Its IUPAC name is N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide
PubChem CID170129032
Molecular FormulaC61H88F3N11O7
Molecular Weight1144.44 g/mol
Exact Mass1143.68
IUPAC NameN-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3CCC(NC(=O)C4CCC(NC(=O)CCCOC5CCC(OCCNCC6CC(=O)N(C)[C@@H]6c6cccnc6)CC5)CC4)CC3)nc3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C61H88F3N11O7/c1-37(76)67-51-34-45(73-60(2,3)4)19-25-52(51)75-29-26-50(59(75)80)71-57-48-33-42(61(62,63)64)14-24-49(48)70-56(72-57)38-10-15-44(16-11-38)69-58(79)39-12-17-43(18-13-39)68-53(77)9-7-30-81-46-20-22-47(23-21-46)82-31-28-66-36-41-32-54(78)74(5)55(41)40-8-6-27-65-35-40/h6,8,14,24,27,33,35,38-39,41,43-47,50-52,55,66,73H,7,9-13,15-23,25-26,28-32,34,36H2,1-5H3,(H,67,76)(H,68,77)(H,69,79)(H,70,71,72)/t38?,39?,41?,43?,44?,45-,46?,47?,50+,51-,52+,55-/m1/s1
InChIKeyRVEHKRIISDKGNL-NERIQCADSA-N
XLogP7.62
TPSA221.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001144.44
LogP ≤ 57.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide (CID 170129032) is N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide is CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2nc(C3CCC(NC(=O)C4CCC(NC(=O)CCCOC5CCC(OCCNCC6CC(=O)N(C)[C@@H]6c6cccnc6)CC5)CC4)CC3)nc3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide?
The InChIKey is RVEHKRIISDKGNL-NERIQCADSA-N. The full InChI is InChI=1S/C61H88F3N11O7/c1-37(76)67-51-34-45(73-60(2,3)4)19-25-52(51)75-29-26-50(59(75)80)71-57-48-33-42(61(62,63)64)14-24-49(48)70-56(72-57)38-10-15-44(16-11-38)69-58(79)39-12-17-43(18-13-39)68-53(77)9-7-30-81-46-20-22-47(23-21-46)82-31-28-66-36-41-32-54(78)74(5)55(41)40-8-6-27-65-35-40/h6,8,14,24,27,33,35,38-39,41,43-47,50-52,55,66,73H,7,9-13,15-23,25-26,28-32,34,36H2,1-5H3,(H,67,76)(H,68,77)(H,69,79)(H,70,71,72)/t38?,39?,41?,43?,44?,45-,46?,47?,50+,51-,52+,55-/m1/s1.
What are the key properties of N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide?
N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide has a molecular weight of 1144.44 g/mol, XLogP of 7.62, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-(trifluoromethyl)quinazolin-2-yl]cyclohexyl]-4-[4-[4-[2-[[(2S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]methylamino]ethoxy]cyclohexyl]oxybutanoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 170129032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).