[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C75H97N15O16 — CID 90979328

About [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90979328) has the molecular formula C75H97N15O16 and a molecular weight of 1464.69 g/mol. Its IUPAC name is [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90979328
• Molecular Formula: C75H97N15O16
• Molecular Weight: 1464.69 g/mol
• Exact Mass: 1463.72
• IUPAC Name: [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OCc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)OC)[nH]5)ccc4-c4ccc(C(=O)NCC5CCCN5C(=O)C(NC(=O)OC)C(C)OC)cc4)C(C)C)[nH]c3c2)cn1)C(C)C
• InChI: InChI=1S/C75H97N15O16/c1-41(2)60(83-72(97)103-9)69(94)90-33-15-19-59(90)67(92)78-37-51-27-24-49(36-76-51)47-26-29-54-55(35-47)81-65(80-54)58-18-14-32-89(58)68(93)61(42(3)4)84-75(100)106-40-50-34-48(56-39-77-64(82-56)57-17-13-31-88(57)71(96)63(44(6)102-8)86-74(99)105-11)25-28-53(50)45-20-22-46(23-21-45)66(91)79-38-52-16-12-30-87(52)70(95)62(43(5)101-7)85-73(98)104-10/h20-29,34-36,39,41-44,52,57-63H,12-19,30-33,37-38,40H2,1-11H3,(H,77,82)(H,78,92)(H,79,91)(H,80,81)(H,83,97)(H,84,100)(H,85,98)(H,86,99)
• InChIKey: CMZOWAKZEMGIGC-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 381.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90979328) is [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C(=O)NCc1ccc(-c2ccc3nc(C4CCCN4C(=O)C(NC(=O)OCc4cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)OC)[nH]5)ccc4-c4ccc(C(=O)NCC5CCCN5C(=O)C(NC(=O)OC)C(C)OC)cc4)C(C)C)[nH]c3c2)cn1)C(C)C.

What is the InChIKey of [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CMZOWAKZEMGIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H97N15O16/c1-41(2)60(83-72(97)103-9)69(94)90-33-15-19-59(90)67(92)78-37-51-27-24-49(36-76-51)47-26-29-54-55(35-47)81-65(80-54)58-18-14-32-89(58)68(93)61(42(3)4)84-75(100)106-40-50-34-48(56-39-77-64(82-56)57-17-13-31-88(57)71(96)63(44(6)102-8)86-74(99)105-11)25-28-53(50)45-20-22-46(23-21-45)66(91)79-38-52-16-12-30-87(52)70(95)62(43(5)101-7)85-73(98)104-10/h20-29,34-36,39,41-44,52,57-63H,12-19,30-33,37-38,40H2,1-11H3,(H,77,82)(H,78,92)(H,79,91)(H,80,81)(H,83,97)(H,84,100)(H,85,98)(H,86,99).

What are the key properties of [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

[5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1464.69 g/mol, XLogP of 7.19, 27 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-[4-[[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]phenyl]methyl N-[1-[2-[6-[6-[[[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90979328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).