methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid

C49H64N8O14P2 — CID 163203529

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1)C(C)C.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C49H58N8O6.2H3O4P/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6;2*1-5(2,3)4/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);2*(H3,1,2,3,4)/t31-,32+,38+,39+,42+,43+;;/m1../s1
InChIKeyKRUXCUGAHYWSKK-RTNSEEPCSA-N
MW1051.04 g/mol
LogP6.88
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid (PubChem CID 163203529) has the molecular formula C49H64N8O14P2 and a molecular weight of 1051.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid
PubChem CID163203529
Molecular FormulaC49H64N8O14P2
Molecular Weight1051.04 g/mol
Exact Mass1050.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1)C(C)C.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C49H58N8O6.2H3O4P/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6;2*1-5(2,3)4/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);2*(H3,1,2,3,4)/t31-,32+,38+,39+,42+,43+;;/m1../s1
InChIKeyKRUXCUGAHYWSKK-RTNSEEPCSA-N
XLogP6.88
TPSA330.16 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.04
LogP ≤ 56.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid (CID 163203529) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3[C@@H]3CC[C@H]4C3)cc2)[nH]1)C(C)C.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid?
The InChIKey is KRUXCUGAHYWSKK-RTNSEEPCSA-N. The full InChI is InChI=1S/C49H58N8O6.2H3O4P/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6;2*1-5(2,3)4/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);2*(H3,1,2,3,4)/t31-,32+,38+,39+,42+,43+;;/m1../s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid has a molecular weight of 1051.04 g/mol, XLogP of 6.88, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid is sourced from PubChem (CID 163203529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).