[(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid

C49H61FN10O8S — CID 87945163

About [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid

[(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid (PubChem CID 87945163) has the molecular formula C49H61FN10O8S and a molecular weight of 969.15 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid
• PubChem CID: 87945163
• Molecular Formula: C49H61FN10O8S
• Molecular Weight: 969.15 g/mol
• Exact Mass: 968.44
• IUPAC Name: [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3ccc(N4CCS(=O)(=O)CC4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C49H61FN10O8S/c1-27(2)42(55-48(63)64)46(61)58-18-6-8-40(58)44-51-33-13-10-29(24-35(33)53-44)37-16-17-38(60(37)31-12-15-39(32(50)26-31)57-20-22-69(66,67)23-21-57)30-11-14-34-36(25-30)54-45(52-34)41-9-7-19-59(41)47(62)43(28(3)4)56-49(65)68-5/h10-15,24-28,37-38,40-43,55H,6-9,16-23H2,1-5H3,(H,51,53)(H,52,54)(H,56,65)(H,63,64)/t37-,38?,40+,41+,42+,43+/m1/s1
• InChIKey: VADVCXHRNNPMGS-ITJVXVKASA-N
• XLogP: 6.90
• TPSA: 226.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.15
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid (CID 87945163) is [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(C3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3ccc(N4CCS(=O)(=O)CC4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid?

The InChIKey is VADVCXHRNNPMGS-ITJVXVKASA-N. The full InChI is InChI=1S/C49H61FN10O8S/c1-27(2)42(55-48(63)64)46(61)58-18-6-8-40(58)44-51-33-13-10-29(24-35(33)53-44)37-16-17-38(60(37)31-12-15-39(32(50)26-31)57-20-22-69(66,67)23-21-57)30-11-14-34-36(25-30)54-45(52-34)41-9-7-19-59(41)47(62)43(28(3)4)56-49(65)68-5/h10-15,24-28,37-38,40-43,55H,6-9,16-23H2,1-5H3,(H,51,53)(H,52,54)(H,56,65)(H,63,64)/t37-,38?,40+,41+,42+,43+/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid?

[(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid has a molecular weight of 969.15 g/mol, XLogP of 6.90, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[6-[(2R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]-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]carbamic acid is sourced from PubChem (CID 87945163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).