tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate

C30H30Cl2N6O5 — CID 58431255

About tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate

tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate (PubChem CID 58431255) has the molecular formula C30H30Cl2N6O5 and a molecular weight of 625.51 g/mol. Its IUPAC name is tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate
• PubChem CID: 58431255
• Molecular Formula: C30H30Cl2N6O5
• Molecular Weight: 625.51 g/mol
• Exact Mass: 624.17
• IUPAC Name: tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C30H30Cl2N6O5/c1-29(2,3)43-26(41)22(9-10-24(34)39)36-25(40)23-16-35-28-37(21-12-19(31)11-20(32)13-21)27(42)30(4,38(23)28)14-17-5-7-18(15-33)8-6-17/h5-8,11-13,16,22H,9-10,14H2,1-4H3,(H2,34,39)(H,36,40)/t22-,30+/m0/s1
• InChIKey: DNTQNZTYNXHKCU-SMSORMJASA-N
• XLogP: 4.40
• TPSA: 160.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate (CID 58431255) is tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)[C@H](CCC(N)=O)NC(=O)c1cnc2n1[C@](C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.

What is the InChIKey of tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate?

The InChIKey is DNTQNZTYNXHKCU-SMSORMJASA-N. The full InChI is InChI=1S/C30H30Cl2N6O5/c1-29(2,3)43-26(41)22(9-10-24(34)39)36-25(40)23-16-35-28-37(21-12-19(31)11-20(32)13-21)27(42)30(4,38(23)28)14-17-5-7-18(15-33)8-6-17/h5-8,11-13,16,22H,9-10,14H2,1-4H3,(H2,34,39)(H,36,40)/t22-,30+/m0/s1.

What are the key properties of tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate?

tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate has a molecular weight of 625.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 58431255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).