(3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane

C59H82F6N12O8 — CID 158528392

About (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane

(3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane (PubChem CID 158528392) has the molecular formula C59H82F6N12O8 and a molecular weight of 1201.37 g/mol. Its IUPAC name is (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane
• PubChem CID: 158528392
• Molecular Formula: C59H82F6N12O8
• Molecular Weight: 1201.37 g/mol
• Exact Mass: 1200.63
• IUPAC Name: (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane
• SMILES: CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2C[C@@H](N)CC2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)c1
• InChI: InChI=1S/C28H35F3N6O4.C23H27F3N6O2.2C4H10O/c1-16-5-6-19(33-25(39)36-8-7-17(14-36)13-28(29,30)31)11-21(16)18-9-22(32)35-23(10-18)37-15-20(12-24(37)38)34-26(40)41-27(2,3)4;1-13-2-3-17(29-22(34)31-5-4-14(11-31)10-23(24,25)26)9-18(13)15-6-19(28)30-20(7-15)32-12-16(27)8-21(32)33;2*1-3-5-4-2/h5-6,9-11,17,20H,7-8,12-15H2,1-4H3,(H2,32,35)(H,33,39)(H,34,40);2-3,6-7,9,14,16H,4-5,8,10-12,27H2,1H3,(H2,28,30)(H,29,34);2*3-4H2,1-2H3/t17-,20-;14-,16-;;/m00../s1
• InChIKey: HNBHWBUCYNWSBW-UMZFXHNYSA-N
• XLogP: 10.67
• TPSA: 265.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.37
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane?

The IUPAC name of (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane (CID 158528392) is (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane.

What is the SMILES notation for (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane?

The canonical SMILES for (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane is CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2C[C@@H](N)CC2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)c1.

What is the InChIKey of (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane?

The InChIKey is HNBHWBUCYNWSBW-UMZFXHNYSA-N. The full InChI is InChI=1S/C28H35F3N6O4.C23H27F3N6O2.2C4H10O/c1-16-5-6-19(33-25(39)36-8-7-17(14-36)13-28(29,30)31)11-21(16)18-9-22(32)35-23(10-18)37-15-20(12-24(37)38)34-26(40)41-27(2,3)4;1-13-2-3-17(29-22(34)31-5-4-14(11-31)10-23(24,25)26)9-18(13)15-6-19(28)30-20(7-15)32-12-16(27)8-21(32)33;2*1-3-5-4-2/h5-6,9-11,17,20H,7-8,12-15H2,1-4H3,(H2,32,35)(H,33,39)(H,34,40);2-3,6-7,9,14,16H,4-5,8,10-12,27H2,1H3,(H2,28,30)(H,29,34);2*3-4H2,1-2H3/t17-,20-;14-,16-;;/m00../s1.

What are the key properties of (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane?

(3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane has a molecular weight of 1201.37 g/mol, XLogP of 10.67, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-amino-6-[(4S)-4-amino-2-oxopyrrolidin-1-yl]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tert-butyl N-[(3S)-1-[6-amino-4-[2-methyl-5-[[(3S)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carbonyl]amino]phenyl]-2-pyridinyl]-5-oxopyrrolidin-3-yl]carbamate;ethoxyethane is sourced from PubChem (CID 158528392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).