(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

C51H71F3N10O8 — CID 178181010

About (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

(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 (PubChem CID 178181010) has the molecular formula C51H71F3N10O8 and a molecular weight of 1009.18 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 178181010
• Molecular Formula: C51H71F3N10O8
• Molecular Weight: 1009.18 g/mol
• Exact Mass: 1008.54
• IUPAC Name: (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
• SMILES: CC(C)CN[C@@H]1CC[C@H](N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CCC(CNC(=O)CCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)C1
• InChI: InChI=1S/C51H71F3N10O8/c1-32(2)28-57-37-11-13-43(64-18-14-41(50(64)69)61-47-38-25-36(51(52,53)54)10-12-40(38)59-31-60-47)42(26-37)62-48(67)34-8-6-33(7-9-34)29-58-44(65)15-19-70-21-23-72-24-22-71-20-17-56-49(68)39-27-45(66)63(3)46(39)35-5-4-16-55-30-35/h4-5,10,12,16,25,30-34,37,39,41-43,46,57H,6-9,11,13-15,17-24,26-29H2,1-3H3,(H,56,68)(H,58,65)(H,62,67)(H,59,60,61)/t33?,34?,37-,39+,41+,42-,43+,46-/m1/s1
• InChIKey: ZNEXWONELWPSQV-PWHJUQSHSA-N
• XLogP: 4.41
• TPSA: 218.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.18
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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(CNC(=O)CCOCCOCCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)C1.

What is the InChIKey of (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?

The InChIKey is ZNEXWONELWPSQV-PWHJUQSHSA-N. The full InChI is InChI=1S/C51H71F3N10O8/c1-32(2)28-57-37-11-13-43(64-18-14-41(50(64)69)61-47-38-25-36(51(52,53)54)10-12-40(38)59-31-60-47)42(26-37)62-48(67)34-8-6-33(7-9-34)29-58-44(65)15-19-70-21-23-72-24-22-71-20-17-56-49(68)39-27-45(66)63(3)46(39)35-5-4-16-55-30-35/h4-5,10,12,16,25,30-34,37,39,41-43,46,57H,6-9,11,13-15,17-24,26-29H2,1-3H3,(H,56,68)(H,58,65)(H,62,67)(H,59,60,61)/t33?,34?,37-,39+,41+,42-,43+,46-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1009.18 g/mol, XLogP of 4.41, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 178181010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).