methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H66N10O6 — CID 59616772

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616772) has the molecular formula C51H66N10O6 and a molecular weight of 915.15 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59616772
• Molecular Formula: C51H66N10O6
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.52
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CCCCC4)nc3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H66N10O6/c1-29(2)44(57-50(64)66-5)48(62)59-24-10-14-42(59)46-53-36-19-16-32(26-38(36)55-46)40-22-23-41(61(40)34-18-21-35(52-28-34)31-12-8-7-9-13-31)33-17-20-37-39(27-33)56-47(54-37)43-15-11-25-60(43)49(63)45(30(3)4)58-51(65)67-6/h16-21,26-31,40-45H,7-15,22-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t40-,41-,42+,43+,44+,45+/m1/s1
• InChIKey: OTGOCPNVZBYMAV-PQMFPINGSA-N
• XLogP: 9.05
• TPSA: 190.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616772) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CCCCC4)nc3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OTGOCPNVZBYMAV-PQMFPINGSA-N. The full InChI is InChI=1S/C51H66N10O6/c1-29(2)44(57-50(64)66-5)48(62)59-24-10-14-42(59)46-53-36-19-16-32(26-38(36)55-46)40-22-23-41(61(40)34-18-21-35(52-28-34)31-12-8-7-9-13-31)33-17-20-37-39(27-33)56-47(54-37)43-15-11-25-60(43)49(63)45(30(3)4)58-51(65)67-6/h16-21,26-31,40-45H,7-15,22-25H2,1-6H3,(H,53,55)(H,54,56)(H,57,64)(H,58,65)/t40-,41-,42+,43+,44+,45+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 915.15 g/mol, XLogP of 9.05, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(6-cyclohexyl-3-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).