Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C₅₂H₆₉F₂N₉O₉S — CID 155093845

About Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 155093845) has the molecular formula C₅₂H₆₉F₂N₉O₉S and a molecular weight of 1034.24 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 155093845
• Molecular Formula: C₅₂H₆₉F₂N₉O₉S
• Molecular Weight: 1034.24 g/mol
• Exact Mass: 1033.49
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c4c3)N2c2cc(F)c(N3CCS(C)(C)CC3)c(F)c2)cc1)[C@@H](C)OC
• InChI: InChI=1S/C52H69F2N9O9S/c1-30(69-3)44(58-51(67)71-5)49(65)61-21-9-11-42(61)47-56-38-18-15-33(27-39(38)57-47)41-20-19-40(63(41)35-28-36(53)46(37(54)29-35)60-23-25-73(7,8)26-24-60)32-13-16-34(17-14-32)55-48(64)43-12-10-22-62(43)50(66)45(31(2)70-4)59-52(68)72-6/h13-18,27-31,40-45H,9-12,19-26H2,1-8H3,(H,55,64)(H,56,57)(H,58,67)(H,59,68)/t30-,31-,40-,41-,42+,43+,44+,45+/m1/s1
• InChIKey: DQASQEFVOPPUFN-OELYGLAVSA-N
• XLogP: 6.92
• TPSA: 200.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.24
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 155093845) is methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c4c3)N2c2cc(F)c(N3CCS(C)(C)CC3)c(F)c2)cc1)[C@@H](C)OC.

What is the InChIKey of Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is DQASQEFVOPPUFN-OELYGLAVSA-N. The full InChI is InChI=1S/C52H69F2N9O9S/c1-30(69-3)44(58-51(67)71-5)49(65)61-21-9-11-42(61)47-56-38-18-15-33(27-39(38)57-47)41-20-19-40(63(41)35-28-36(53)46(37(54)29-35)60-23-25-73(7,8)26-24-60)32-13-16-34(17-14-32)55-48(64)43-12-10-22-62(43)50(66)45(31(2)70-4)59-52(68)72-6/h13-18,27-31,40-45H,9-12,19-26H2,1-8H3,(H,55,64)(H,56,57)(H,58,67)(H,59,68)/t30-,31-,40-,41-,42+,43+,44+,45+/m1/s1.

What are the key properties of Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1034.24 g/mol, XLogP of 6.92, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[(2S,3R)-1-[(2S)-2-[6-[(2R,5R)-1-[4-(1,1-dimethyl-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155093845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155093845 — identifiers, structure, computed properties (public domain)

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