(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

C49H66F3N11O8 — CID 167464531

About (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

(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 (PubChem CID 167464531) has the molecular formula C49H66F3N11O8 and a molecular weight of 994.13 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167464531
• Molecular Formula: C49H66F3N11O8
• Molecular Weight: 994.13 g/mol
• Exact Mass: 993.50
• IUPAC Name: (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
• SMILES: CC(C)CN[C@@H]1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CC(NC(=O)CCOCCNC(=O)CCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)C2)C1
• InChI: InChI=1S/C49H66F3N11O8/c1-29(2)26-56-33-7-9-40(63-16-10-38(48(63)69)60-45-35-23-32(49(50,51)52)6-8-37(35)57-28-58-45)39(24-33)61-46(67)31-21-34(22-31)59-42(65)12-18-71-19-14-54-41(64)11-17-70-20-15-55-47(68)36-25-43(66)62(3)44(36)30-5-4-13-53-27-30/h4-6,8,13,23,27-29,31,33-34,36,38-40,44,56H,7,9-12,14-22,24-26H2,1-3H3,(H,54,64)(H,55,68)(H,59,65)(H,61,67)(H,57,58,60)/t31?,33-,34?,36+,38+,39-,40?,44-/m1/s1
• InChIKey: GOZZSEVQVZEEJF-NSFXFMNNSA-N
• XLogP: 2.87
• TPSA: 238.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.13
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)CN[C@@H]1CCC(N2CC[C@H](Nc3ncnc4ccc(C(F)(F)F)cc34)C2=O)[C@H](NC(=O)C2CC(NC(=O)CCOCCNC(=O)CCOCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)C2)C1.

What is the InChIKey of (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?

The InChIKey is GOZZSEVQVZEEJF-NSFXFMNNSA-N. The full InChI is InChI=1S/C49H66F3N11O8/c1-29(2)26-56-33-7-9-40(63-16-10-38(48(63)69)60-45-35-23-32(49(50,51)52)6-8-37(35)57-28-58-45)39(24-33)61-46(67)31-21-34(22-31)59-42(65)12-18-71-19-14-54-41(64)11-17-70-20-15-55-47(68)36-25-43(66)62(3)44(36)30-5-4-13-53-27-30/h4-6,8,13,23,27-29,31,33-34,36,38-40,44,56H,7,9-12,14-22,24-26H2,1-3H3,(H,54,64)(H,55,68)(H,59,65)(H,61,67)(H,57,58,60)/t31?,33-,34?,36+,38+,39-,40?,44-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 994.13 g/mol, XLogP of 2.87, 23 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-[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 is sourced from PubChem (CID 167464531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).