2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide

C90H90Cl6N14O8 — CID 160806659

About 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide

2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide (PubChem CID 160806659) has the molecular formula C90H90Cl6N14O8 and a molecular weight of 1708.52 g/mol. Its IUPAC name is 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide
• PubChem CID: 160806659
• Molecular Formula: C90H90Cl6N14O8
• Molecular Weight: 1708.52 g/mol
• Exact Mass: 1704.52
• IUPAC Name: 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide
• SMILES: CC(=O)N[C@@H]1CCN(CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1.N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@@H](O)C3)cc2)c1.N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)NCCN3CCCC3)cc2)c1
• InChI: InChI=1S/C31H31Cl2N5O3.C30H30Cl2N4O3.C29H29Cl2N5O2/c1-21(39)35-28-10-11-37(18-28)20-31(41)38(19-30(40)36-29-15-26(32)14-27(33)16-29)12-9-22-5-7-24(8-6-22)25-4-2-3-23(13-25)17-34;31-25-15-26(32)17-27(16-25)34-29(38)20-36(30(39)10-12-35-11-9-28(37)19-35)13-8-21-4-6-23(7-5-21)24-3-1-2-22(14-24)18-33;30-25-15-26(31)17-27(16-25)34-28(37)20-36(29(38)33-10-13-35-11-1-2-12-35)19-21-6-8-23(9-7-21)24-5-3-4-22(14-24)18-32/h2-8,13-16,28H,9-12,18-20H2,1H3,(H,35,39)(H,36,40);1-7,14-17,28,37H,8-13,19-20H2,(H,34,38);3-9,14-17H,1-2,10-13,19-20H2,(H,33,38)(H,34,37)/t2*28-;/m11./s1
• InChIKey: SDTWIHILZWMEQR-KUCPJXIYSA-N
• XLogP: 15.53
• TPSA: 290.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1708.52
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide?

The IUPAC name of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide (CID 160806659) is 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide.

What is the SMILES notation for 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide?

The canonical SMILES for 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide is CC(=O)N[C@@H]1CCN(CC(=O)N(CCc2ccc(-c3cccc(C#N)c3)cc2)CC(=O)Nc2cc(Cl)cc(Cl)c2)C1.N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CC[C@@H](O)C3)cc2)c1.N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)NCCN3CCCC3)cc2)c1.

What is the InChIKey of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide?

The InChIKey is SDTWIHILZWMEQR-KUCPJXIYSA-N. The full InChI is InChI=1S/C31H31Cl2N5O3.C30H30Cl2N4O3.C29H29Cl2N5O2/c1-21(39)35-28-10-11-37(18-28)20-31(41)38(19-30(40)36-29-15-26(32)14-27(33)16-29)12-9-22-5-7-24(8-6-22)25-4-2-3-23(13-25)17-34;31-25-15-26(32)17-27(16-25)34-29(38)20-36(30(39)10-12-35-11-9-28(37)19-35)13-8-21-4-6-23(7-5-21)24-3-1-2-22(14-24)18-33;30-25-15-26(31)17-27(16-25)34-28(37)20-36(29(38)33-10-13-35-11-1-2-12-35)19-21-6-8-23(9-7-21)24-5-3-4-22(14-24)18-32/h2-8,13-16,28H,9-12,18-20H2,1H3,(H,35,39)(H,36,40);1-7,14-17,28,37H,8-13,19-20H2,(H,34,38);3-9,14-17H,1-2,10-13,19-20H2,(H,33,38)(H,34,37)/t2*28-;/m11./s1.

What are the key properties of 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide?

2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide has a molecular weight of 1708.52 g/mol, XLogP of 15.53, 29 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-acetamidopyrrolidin-1-yl]-N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]acetamide;N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide;2-[[4-(3-cyanophenyl)phenyl]methyl-(2-pyrrolidin-1-ylethylcarbamoyl)amino]-N-(3,5-dichlorophenyl)acetamide is sourced from PubChem (CID 160806659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).