(2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid

C37H43F3N4O5 — CID 153327629

About (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid (PubChem CID 153327629) has the molecular formula C37H43F3N4O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid
• PubChem CID: 153327629
• Molecular Formula: C37H43F3N4O5
• Molecular Weight: 680.77 g/mol
• Exact Mass: 680.32
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C2(C(F)(F)F)CC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2Cc3ccccc3O2)[C@H]1c1cccnc1N(C)C
• InChI: InChI=1S/C37H43F3N4O5/c1-35(2,3)28-29(42-20-22-18-23(13-14-25(22)48-6)36(15-16-36)37(38,39)40)30(24-11-9-17-41-32(24)43(4)5)44(31(28)34(46)47)33(45)27-19-21-10-7-8-12-26(21)49-27/h7-14,17-18,27-31,42H,15-16,19-20H2,1-6H3,(H,46,47)/t27-,28+,29+,30+,31+/m1/s1
• InChIKey: KXUPTPOGHSQNBE-LVIOGHJBSA-N
• XLogP: 5.91
• TPSA: 104.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.77
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid (CID 153327629) is (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid is COc1ccc(C2(C(F)(F)F)CC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@H]2Cc3ccccc3O2)[C@H]1c1cccnc1N(C)C.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid?

The InChIKey is KXUPTPOGHSQNBE-LVIOGHJBSA-N. The full InChI is InChI=1S/C37H43F3N4O5/c1-35(2,3)28-29(42-20-22-18-23(13-14-25(22)48-6)36(15-16-36)37(38,39)40)30(24-11-9-17-41-32(24)43(4)5)44(31(28)34(46)47)33(45)27-19-21-10-7-8-12-26(21)49-27/h7-14,17-18,27-31,42H,15-16,19-20H2,1-6H3,(H,46,47)/t27-,28+,29+,30+,31+/m1/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid has a molecular weight of 680.77 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]-5-[2-(dimethylamino)-3-pyridinyl]-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 153327629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).