(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

C51H70F3N11O7 — CID 167464005

About (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

(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 (PubChem CID 167464005) has the molecular formula C51H70F3N11O7 and a molecular weight of 1006.18 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 167464005
• Molecular Formula: C51H70F3N11O7
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1005.54
• IUPAC Name: (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
• 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(NC(=O)CCOCCCNC(=O)CCCNC(=O)[C@H]3CC(=O)N(C)[C@@H]3c3cccnc3)CC2)C1
• InChI: InChI=1S/C51H70F3N11O7/c1-31(2)28-58-36-14-16-42(65-22-17-40(50(65)71)62-47-37-25-34(51(52,53)54)11-15-39(37)59-30-60-47)41(26-36)63-48(69)32-9-12-35(13-10-32)61-44(67)18-24-72-23-6-21-56-43(66)8-5-20-57-49(70)38-27-45(68)64(3)46(38)33-7-4-19-55-29-33/h4,7,11,15,19,25,29-32,35-36,38,40-42,46,58H,5-6,8-10,12-14,16-18,20-24,26-28H2,1-3H3,(H,56,66)(H,57,70)(H,61,67)(H,63,69)(H,59,60,62)/t32?,35?,36-,38+,40+,41-,42+,46-/m1/s1
• InChIKey: XZUSIASTZHSZRU-OWBQPDJNSA-N
• XLogP: 4.41
• TPSA: 228.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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)CCOCCCNC(=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-[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?

The InChIKey is XZUSIASTZHSZRU-OWBQPDJNSA-N. The full InChI is InChI=1S/C51H70F3N11O7/c1-31(2)28-58-36-14-16-42(65-22-17-40(50(65)71)62-47-37-25-34(51(52,53)54)11-15-39(37)59-30-60-47)41(26-36)63-48(69)32-9-12-35(13-10-32)61-44(67)18-24-72-23-6-21-56-43(66)8-5-20-57-49(70)38-27-45(68)64(3)46(38)33-7-4-19-55-29-33/h4,7,11,15,19,25,29-32,35-36,38,40-42,46,58H,5-6,8-10,12-14,16-18,20-24,26-28H2,1-3H3,(H,56,66)(H,57,70)(H,61,67)(H,63,69)(H,59,60,62)/t32?,35?,36-,38+,40+,41-,42+,46-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1006.18 g/mol, XLogP of 4.41, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167464005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).