[(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C53H59Cl2N9O6 — CID 87573162

About [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87573162) has the molecular formula C53H59Cl2N9O6 and a molecular weight of 989.02 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 87573162
• Molecular Formula: C53H59Cl2N9O6
• Molecular Weight: 989.02 g/mol
• Exact Mass: 987.40
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)n3-c3ccc(C4(C)CC4(Cl)Cl)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C53H59Cl2N9O6/c1-30(2)44(60-50(67)68)48(65)62-25-7-9-42(62)46-56-27-38(58-46)32-11-15-34(16-12-32)40-23-24-41(64(40)37-21-19-36(20-22-37)52(5)29-53(52,54)55)35-17-13-33(14-18-35)39-28-57-47(59-39)43-10-8-26-63(43)49(66)45(31(3)4)61-51(69)70-6/h11-24,27-28,30-31,42-45,60H,7-10,25-26,29H2,1-6H3,(H,56,58)(H,57,59)(H,61,69)(H,67,68)/t42-,43-,44-,45-,52?/m0/s1
• InChIKey: WVHJGMUQHFGVQY-CAXJRLMFSA-N
• XLogP: 10.43
• TPSA: 190.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.02
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 87573162) is [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)n3-c3ccc(C4(C)CC4(Cl)Cl)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is WVHJGMUQHFGVQY-CAXJRLMFSA-N. The full InChI is InChI=1S/C53H59Cl2N9O6/c1-30(2)44(60-50(67)68)48(65)62-25-7-9-42(62)46-56-27-38(58-46)32-11-15-34(16-12-32)40-23-24-41(64(40)37-21-19-36(20-22-37)52(5)29-53(52,54)55)35-17-13-33(14-18-35)39-28-57-47(59-39)43-10-8-26-63(43)49(66)45(31(3)4)61-51(69)70-6/h11-24,27-28,30-31,42-45,60H,7-10,25-26,29H2,1-6H3,(H,56,58)(H,57,59)(H,61,69)(H,67,68)/t42-,43-,44-,45-,52?/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 989.02 g/mol, XLogP of 10.43, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[1-[4-(2,2-dichloro-1-methylcyclopropyl)phenyl]-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87573162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).