(2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C52H72F3N11O8 — CID 167464676

IUPAC(2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(NC(=O)CCOCCOCCNC(=O)CCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)C1
InChIInChI=1S/C52H72F3N11O8/c1-32(2)29-59-37-13-15-43(66-21-16-41(51(66)72)63-48-38-26-35(52(53,54)55)10-14-40(38)60-31-61-48)42(27-37)64-49(70)33-8-11-36(12-9-33)62-45(68)17-22-73-24-25-74-23-20-57-44(67)7-5-19-58-50(71)39-28-46(69)65(3)47(39)34-6-4-18-56-30-34/h4,6,10,14,18,26,30-33,36-37,39,41-43,47,59H,5,7-9,11-13,15-17,19-25,27-29H2,1-3H3,(H,57,67)(H,58,71)(H,62,68)(H,64,70)(H,60,61,63)/t33?,36?,37-,39+,41+,42-,43+,47-/m1/s1
InChIKeyDQDPPHJEOORHBI-XTUWXHHASA-N
MW1036.21 g/mol
LogP4.04
Rot. Bonds24

About (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 167464676) has the molecular formula C52H72F3N11O8 and a molecular weight of 1036.21 g/mol. Its IUPAC name is (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID167464676
Molecular FormulaC52H72F3N11O8
Molecular Weight1036.21 g/mol
Exact Mass1035.55
IUPAC Name(2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCC(C)CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(NC(=O)CCOCCOCCNC(=O)CCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)C1
InChIInChI=1S/C52H72F3N11O8/c1-32(2)29-59-37-13-15-43(66-21-16-41(51(66)72)63-48-38-26-35(52(53,54)55)10-14-40(38)60-31-61-48)42(27-37)64-49(70)33-8-11-36(12-9-33)62-45(68)17-22-73-24-25-74-23-20-57-44(67)7-5-19-58-50(71)39-28-46(69)65(3)47(39)34-6-4-18-56-30-34/h4,6,10,14,18,26,30-33,36-37,39,41-43,47,59H,5,7-9,11-13,15-17,19-25,27-29H2,1-3H3,(H,57,67)(H,58,71)(H,62,68)(H,64,70)(H,60,61,63)/t33?,36?,37-,39+,41+,42-,43+,47-/m1/s1
InChIKeyDQDPPHJEOORHBI-XTUWXHHASA-N
XLogP4.04
TPSA238.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.21
LogP ≤ 54.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-1-methyl-N-[4-[3-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]propylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 167464005
(2S,3S)-1-methyl-N-[2-[3-[2-[3-[[3-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclobutyl]amino]-3-oxopropoxy]ethylamino]-3-oxopropoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 167464531
(2S,3S)-1-methyl-N-[3-[2-[2-[3-[[3-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclobutyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 167464356
(2S,3S)-1-methyl-N-[2-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 178181010
(2S,3S)-1-methyl-N-[2-[[4-[[3-[[4-[[(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]methyl]cyclohexyl]methoxy]ethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 178126337
(2S)-N-[2-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]-1-ethyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 167464058
(2S,3S)-1-ethyl-N-[2-[4-[4-[[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-4-oxobutoxy]cyclohexyl]oxyethyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 167464596
1-[5-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethylamino]pyrazin-2-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide
CID 167464082
(2S,3S)-1-methyl-N-[9-[4-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]piperazin-1-yl]-9-oxononyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 167463984
1-[1-[1-[4-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]butyl]piperidin-4-yl]piperidin-4-yl]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]piperidine-4-carboxamide
CID 167464292
N-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethyl]-3-[4-[[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]amino]-4-oxobutyl]-3-azaspiro[5.5]undecane-9-carboxamide
CID 167464635
6-[2-[2-[2-[2-[2-[[(2S,3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-[(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]pyridine-2-carboxamide
CID 167464514

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 167464676) is (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CC(C)CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(NC(=O)CCOCCOCCNC(=O)CCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)C1.
What is the InChIKey of (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is DQDPPHJEOORHBI-XTUWXHHASA-N. The full InChI is InChI=1S/C52H72F3N11O8/c1-32(2)29-59-37-13-15-43(66-21-16-41(51(66)72)63-48-38-26-35(52(53,54)55)10-14-40(38)60-31-61-48)42(27-37)64-49(70)33-8-11-36(12-9-33)62-45(68)17-22-73-24-25-74-23-20-57-44(67)7-5-19-58-50(71)39-28-46(69)65(3)47(39)34-6-4-18-56-30-34/h4,6,10,14,18,26,30-33,36-37,39,41-43,47,59H,5,7-9,11-13,15-17,19-25,27-29H2,1-3H3,(H,57,67)(H,58,71)(H,62,68)(H,64,70)(H,60,61,63)/t33?,36?,37-,39+,41+,42-,43+,47-/m1/s1.
What are the key properties of (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 1036.21 g/mol, XLogP of 4.04, 24 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-methyl-N-[4-[2-[2-[3-[[4-[[(1R,2S,5R)-5-(2-methylpropylamino)-2-[(3S)-2-oxo-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamoyl]cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethylamino]-4-oxobutyl]-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167464676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).