(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

C51H71F3N10O8 — CID 167464058

About (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

(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 (PubChem CID 167464058) has the molecular formula C51H71F3N10O8 and a molecular weight of 1009.18 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167464058
• Molecular Formula: C51H71F3N10O8
• Molecular Weight: 1009.18 g/mol
• Exact Mass: 1008.54
• IUPAC Name: (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
• SMILES: CCN1C(=O)CC(C(=O)NCCOCCOCCOCCC(=O)NC2CCC(C(=O)N[C@@H]3C[C@H](NC(C)(C)C)CC[C@@H]3N3CC[C@H](Nc4ncnc5ccc(C(F)(F)F)cc45)C3=O)CC2)[C@H]1c1cccnc1
• InChI: InChI=1S/C51H71F3N10O8/c1-5-63-44(66)29-38(45(63)33-7-6-18-55-30-33)48(68)56-19-22-71-24-26-72-25-23-70-21-17-43(65)59-35-11-8-32(9-12-35)47(67)61-41-28-36(62-50(2,3)4)13-15-42(41)64-20-16-40(49(64)69)60-46-37-27-34(51(52,53)54)10-14-39(37)57-31-58-46/h6-7,10,14,18,27,30-32,35-36,38,40-42,45,62H,5,8-9,11-13,15-17,19-26,28-29H2,1-4H3,(H,56,68)(H,59,65)(H,61,67)(H,57,58,60)/t32?,35?,36-,38?,40+,41-,42+,45-/m1/s1
• InChIKey: JTFYLEIEOOFTTA-RZUICAPBSA-N
• XLogP: 4.69
• TPSA: 218.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.18
LogP ≤ 5	4.69
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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1C(=O)CC(C(=O)NCCOCCOCCOCCC(=O)NC2CCC(C(=O)N[C@@H]3C[C@H](NC(C)(C)C)CC[C@@H]3N3CC[C@H](Nc4ncnc5ccc(C(F)(F)F)cc45)C3=O)CC2)[C@H]1c1cccnc1.

What is the InChIKey of (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?

The InChIKey is JTFYLEIEOOFTTA-RZUICAPBSA-N. The full InChI is InChI=1S/C51H71F3N10O8/c1-5-63-44(66)29-38(45(63)33-7-6-18-55-30-33)48(68)56-19-22-71-24-26-72-25-23-70-21-17-43(65)59-35-11-8-32(9-12-35)47(67)61-41-28-36(62-50(2,3)4)13-15-42(41)64-20-16-40(49(64)69)60-46-37-27-34(51(52,53)54)10-14-39(37)57-31-58-46/h6-7,10,14,18,27,30-32,35-36,38,40-42,45,62H,5,8-9,11-13,15-17,19-26,28-29H2,1-4H3,(H,56,68)(H,59,65)(H,61,67)(H,57,58,60)/t32?,35?,36-,38?,40+,41-,42+,45-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1009.18 g/mol, XLogP of 4.69, 22 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167464058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).