methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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

C60H74F2N10O6 — CID 58031934

About methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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 58031934) has the molecular formula C60H74F2N10O6 and a molecular weight of 1069.31 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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: 58031934
• Molecular Formula: C60H74F2N10O6
• Molecular Weight: 1069.31 g/mol
• Exact Mass: 1068.58
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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)N3c3cc(F)c(N4CCC(CCCc5ccccc5)CC4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C60H74F2N10O6/c1-35(2)52(67-59(75)77-5)57(73)70-27-11-17-50(70)55-63-44-21-19-39(31-46(44)65-55)48-23-24-49(40-20-22-45-47(32-40)66-56(64-45)51-18-12-28-71(51)58(74)53(36(3)4)68-60(76)78-6)72(48)41-33-42(61)54(43(62)34-41)69-29-25-38(26-30-69)16-10-15-37-13-8-7-9-14-37/h7-9,13-14,19-22,31-36,38,48-53H,10-12,15-18,23-30H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t48-,49-,50+,51+,52+,53+/m1/s1
• InChIKey: YDMUODFDWWHUIZ-MXLSKQPXSA-N
• XLogP: 11.13
• TPSA: 181.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.31
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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 58031934) is methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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)N3c3cc(F)c(N4CCC(CCCc5ccccc5)CC4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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 YDMUODFDWWHUIZ-MXLSKQPXSA-N. The full InChI is InChI=1S/C60H74F2N10O6/c1-35(2)52(67-59(75)77-5)57(73)70-27-11-17-50(70)55-63-44-21-19-39(31-46(44)65-55)48-23-24-49(40-20-22-45-47(32-40)66-56(64-45)51-18-12-28-71(51)58(74)53(36(3)4)68-60(76)78-6)72(48)41-33-42(61)54(43(62)34-41)69-29-25-38(26-30-69)16-10-15-37-13-8-7-9-14-37/h7-9,13-14,19-22,31-36,38,48-53H,10-12,15-18,23-30H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t48-,49-,50+,51+,52+,53+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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 1069.31 g/mol, XLogP of 11.13, 16 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-[3,5-difluoro-4-[4-(3-phenylpropyl)piperidin-1-yl]phenyl]-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 58031934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).