[(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

C47H56N10O7 — CID 68605437

About [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68605437) has the molecular formula C47H56N10O7 and a molecular weight of 873.03 g/mol. Its IUPAC name is [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68605437
• Molecular Formula: C47H56N10O7
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.43
• IUPAC Name: [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
• SMILES: CCNC(=O)NCc1ccc(C[C@H](NC(=O)O)C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)cc1
• InChI: InChI=1S/C47H56N10O7/c1-5-48-45(60)51-25-30-12-10-29(11-13-30)24-35(54-46(61)62)43(58)56-22-6-8-38(56)41-49-26-36(52-41)33-18-14-31(15-19-33)32-16-20-34(21-17-32)37-27-50-42(53-37)39-9-7-23-57(39)44(59)40(28(2)3)55-47(63)64-4/h10-21,26-28,35,38-40,54H,5-9,22-25H2,1-4H3,(H,49,52)(H,50,53)(H,55,63)(H,61,62)(H2,48,51,60)/t35-,38-,39?,40-/m0/s1
• InChIKey: CDBUVLOGRGMMLY-LUTQMIDISA-N
• XLogP: 6.54
• TPSA: 226.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 68605437) is [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is CCNC(=O)NCc1ccc(C[C@H](NC(=O)O)C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]2)cc1.

What is the InChIKey of [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is CDBUVLOGRGMMLY-LUTQMIDISA-N. The full InChI is InChI=1S/C47H56N10O7/c1-5-48-45(60)51-25-30-12-10-29(11-13-30)24-35(54-46(61)62)43(58)56-22-6-8-38(56)41-49-26-36(52-41)33-18-14-31(15-19-33)32-16-20-34(21-17-32)37-27-50-42(53-37)39-9-7-23-57(39)44(59)40(28(2)3)55-47(63)64-4/h10-21,26-28,35,38-40,54H,5-9,22-25H2,1-4H3,(H,49,52)(H,50,53)(H,55,63)(H,61,62)(H2,48,51,60)/t35-,38-,39?,40-/m0/s1.

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

[(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 873.03 g/mol, XLogP of 6.54, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[4-[(ethylcarbamoylamino)methyl]phenyl]-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68605437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).