(2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile

C117H111N23O11S3 — CID 157099029

About (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile

(2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile (PubChem CID 157099029) has the molecular formula C117H111N23O11S3 and a molecular weight of 2111.53 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile
• PubChem CID: 157099029
• Molecular Formula: C117H111N23O11S3
• Molecular Weight: 2111.53 g/mol
• Exact Mass: 2109.80
• IUPAC Name: (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile
• SMILES: CN1C(=O)C(C)(c2cccc(-c3ccccc3CNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2ccnc(-c3ccc(C#N)s3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)[C@H](N)Cc1ccccc1
• InChI: InChI=1S/C28H31N5O2.C25H25N5O2.2C24H20N4O3S.C16H15N5OS/c29-24(20-21-12-4-1-5-13-21)25(34)31-18-10-11-19-33-26(35)28(32-27(33)30,22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-25(22(31)30(2)23(26)29-25)19-11-8-10-17(15-19)21-14-7-6-9-18(21)16-27-24(32)28-20-12-4-3-5-13-20;2*1-24(20-10-17(12-32-20)15-5-3-4-14(8-15)11-25)21(22(29)28(2)23(26)27-24)16-6-7-18-19(9-16)31-13-30-18;1-16(8-14(22)21(2)15(18)20-16)10-5-6-19-12(7-10)13-4-3-11(9-17)23-13/h1-9,12-17,24H,10-11,18-20,29H2,(H2,30,32)(H,31,34);3-15H,16H2,1-2H3,(H2,26,29)(H2,27,28,32);2*3-10,12,21H,13H2,1-2H3,(H2,26,27);3-7H,8H2,1-2H3,(H2,18,20)/t24-;;21-,24+;21-,24-;16-/m1.010/s1
• InChIKey: AFNYGOGNKUBXSX-OYZLISPBSA-N
• XLogP: 15.91
• TPSA: 510.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2111.53
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile?

The IUPAC name of (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile (CID 157099029) is (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile.

What is the SMILES notation for (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile?

The canonical SMILES for (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile is CN1C(=O)C(C)(c2cccc(-c3ccccc3CNC(=O)Nc3ccccc3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2ccnc(-c3ccc(C#N)s3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCNC(=O)[C@H](N)Cc1ccccc1.

What is the InChIKey of (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile?

The InChIKey is AFNYGOGNKUBXSX-OYZLISPBSA-N. The full InChI is InChI=1S/C28H31N5O2.C25H25N5O2.2C24H20N4O3S.C16H15N5OS/c29-24(20-21-12-4-1-5-13-21)25(34)31-18-10-11-19-33-26(35)28(32-27(33)30,22-14-6-2-7-15-22)23-16-8-3-9-17-23;1-25(22(31)30(2)23(26)29-25)19-11-8-10-17(15-19)21-14-7-6-9-18(21)16-27-24(32)28-20-12-4-3-5-13-20;2*1-24(20-10-17(12-32-20)15-5-3-4-14(8-15)11-25)21(22(29)28(2)23(26)27-24)16-6-7-18-19(9-16)31-13-30-18;1-16(8-14(22)21(2)15(18)20-16)10-5-6-19-12(7-10)13-4-3-11(9-17)23-13/h1-9,12-17,24H,10-11,18-20,29H2,(H2,30,32)(H,31,34);3-15H,16H2,1-2H3,(H2,26,29)(H2,27,28,32);2*3-10,12,21H,13H2,1-2H3,(H2,26,27);3-7H,8H2,1-2H3,(H2,18,20)/t24-;;21-,24+;21-,24-;16-/m1.010/s1.

What are the key properties of (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile?

(2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile has a molecular weight of 2111.53 g/mol, XLogP of 15.91, 23 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-phenylpropanamide;3-[5-[(4S,5S)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(1,3-benzodioxol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]phenyl]methyl]-3-phenylurea;5-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]thiophene-2-carbonitrile is sourced from PubChem (CID 157099029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).