methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C53H71N9O7Si — CID 123779463

About methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123779463) has the molecular formula C53H71N9O7Si and a molecular weight of 974.29 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123779463
• Molecular Formula: C53H71N9O7Si
• Molecular Weight: 974.29 g/mol
• Exact Mass: 973.52
• IUPAC Name: methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C53H71N9O7Si/c1-31(2)45(58-51(65)67-6)49(63)60-24-10-11-43(60)47-54-37-18-12-33(27-39(37)56-47)41-20-21-42(62(41)36-16-14-35(15-17-36)53(3,4)5)34-13-19-38-40(28-34)57-48(55-38)44-29-70(8,9)30-61(44)50(64)46(59-52(66)68-7)32-22-25-69-26-23-32/h12-19,27-28,31-32,41-46H,10-11,20-26,29-30H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t41-,42-,43+,44+,45+,46+/m1/s1
• InChIKey: VBLGSGOSVLFNDN-WSXNHISWSA-N
• XLogP: 9.15
• TPSA: 187.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.29
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 123779463) is methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6C[Si](C)(C)CN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]c5c4)N3c3ccc(C(C)(C)C)cc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is VBLGSGOSVLFNDN-WSXNHISWSA-N. The full InChI is InChI=1S/C53H71N9O7Si/c1-31(2)45(58-51(65)67-6)49(63)60-24-10-11-43(60)47-54-37-18-12-33(27-39(37)56-47)41-20-21-42(62(41)36-16-14-35(15-17-36)53(3,4)5)34-13-19-38-40(28-34)57-48(55-38)44-29-70(8,9)30-61(44)50(64)46(59-52(66)68-7)32-22-25-69-26-23-32/h12-19,27-28,31-32,41-46H,10-11,20-26,29-30H2,1-9H3,(H,54,56)(H,55,57)(H,58,65)(H,59,66)/t41-,42-,43+,44+,45+,46+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 974.29 g/mol, XLogP of 9.15, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(5R)-5-[6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123779463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).