[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C38H46N8O8 — CID 67347556

About [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67347556) has the molecular formula C38H46N8O8 and a molecular weight of 742.83 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 67347556
• Molecular Formula: C38H46N8O8
• Molecular Weight: 742.83 g/mol
• Exact Mass: 742.34
• IUPAC Name: [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)[C@@H]1CCCN1C(=O)Nc1cccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c4c3)o2)c1)C(C)C
• InChI: InChI=1S/C38H46N8O8/c1-20(2)30(44-38(52)53-5)32(47)27-11-7-16-46(27)36(49)40-24-10-6-9-23(17-24)34-39-19-29(54-34)22-13-14-25-26(18-22)42-33(41-25)28-12-8-15-45(28)35(48)31(21(3)4)43-37(50)51/h6,9-10,13-14,17-21,27-28,30-31,43H,7-8,11-12,15-16H2,1-5H3,(H,40,49)(H,41,42)(H,44,52)(H,50,51)/t27-,28-,30-,31-/m0/s1
• InChIKey: JLPSXYNJHJBGOW-QMMMHVTISA-N
• XLogP: 5.79
• TPSA: 212.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.83
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 67347556) is [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)[C@@H]1CCCN1C(=O)Nc1cccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c4c3)o2)c1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is JLPSXYNJHJBGOW-QMMMHVTISA-N. The full InChI is InChI=1S/C38H46N8O8/c1-20(2)30(44-38(52)53-5)32(47)27-11-7-16-46(27)36(49)40-24-10-6-9-23(17-24)34-39-19-29(54-34)22-13-14-25-26(18-22)42-33(41-25)28-12-8-15-45(28)35(48)31(21(3)4)43-37(50)51/h6,9-10,13-14,17-21,27-28,30-31,43H,7-8,11-12,15-16H2,1-5H3,(H,40,49)(H,41,42)(H,44,52)(H,50,51)/t27-,28-,30-,31-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 742.83 g/mol, XLogP of 5.79, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-1-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67347556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).