methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate

C67H78FN23O13 — CID 134321351

IUPACmethyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@@H](CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)NC(C)=O)cn5C)cn4C)cn3C)cn2C)c1
InChIInChI=1S/C67H78FN23O13/c1-37(92)73-46(14-17-72-60(96)48-26-42(31-86(48)5)75-62(98)50-28-45(34-88(50)7)78-66(102)56-80-53(36-91(56)10)82-64(100)54-69-18-21-84(54)3)58(94)81-52-35-90(9)55(79-52)65(101)77-44-29-51(89(8)33-44)63(99)76-43-27-49(87(6)32-43)61(97)74-41-25-47(85(4)30-41)59(95)71-16-13-20-83(2)19-12-15-70-57(93)38-22-39(67(103)104-11)24-40(68)23-38/h18,21-36,46H,12-17,19-20H2,1-11H3,(H,70,93)(H,71,95)(H,72,96)(H,73,92)(H,74,97)(H,75,98)(H,76,99)(H,77,101)(H,78,102)(H,81,94)(H,82,100)/t46-/m1/s1
InChIKeyNYCXGAWHUKOQQY-YACUFSJGSA-N
MW1432.51 g/mol
LogP3.15
Rot. Bonds30

About methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate

methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate (PubChem CID 134321351) has the molecular formula C67H78FN23O13 and a molecular weight of 1432.51 g/mol. Its IUPAC name is methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate
PubChem CID134321351
Molecular FormulaC67H78FN23O13
Molecular Weight1432.51 g/mol
Exact Mass1431.61
IUPAC Namemethyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@@H](CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)NC(C)=O)cn5C)cn4C)cn3C)cn2C)c1
InChIInChI=1S/C67H78FN23O13/c1-37(92)73-46(14-17-72-60(96)48-26-42(31-86(48)5)75-62(98)50-28-45(34-88(50)7)78-66(102)56-80-53(36-91(56)10)82-64(100)54-69-18-21-84(54)3)58(94)81-52-35-90(9)55(79-52)65(101)77-44-29-51(89(8)33-44)63(99)76-43-27-49(87(6)32-43)61(97)74-41-25-47(85(4)30-41)59(95)71-16-13-20-83(2)19-12-15-70-57(93)38-22-39(67(103)104-11)24-40(68)23-38/h18,21-36,46H,12-17,19-20H2,1-11H3,(H,70,93)(H,71,95)(H,72,96)(H,73,92)(H,74,97)(H,75,98)(H,76,99)(H,77,101)(H,78,102)(H,81,94)(H,82,100)/t46-/m1/s1
InChIKeyNYCXGAWHUKOQQY-YACUFSJGSA-N
XLogP3.15
TPSA427.75 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.51
LogP ≤ 53.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate (CID 134321351) is methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)[C@@H](CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)NC(C)=O)cn5C)cn4C)cn3C)cn2C)c1.
What is the InChIKey of methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate?
The InChIKey is NYCXGAWHUKOQQY-YACUFSJGSA-N. The full InChI is InChI=1S/C67H78FN23O13/c1-37(92)73-46(14-17-72-60(96)48-26-42(31-86(48)5)75-62(98)50-28-45(34-88(50)7)78-66(102)56-80-53(36-91(56)10)82-64(100)54-69-18-21-84(54)3)58(94)81-52-35-90(9)55(79-52)65(101)77-44-29-51(89(8)33-44)63(99)76-43-27-49(87(6)32-43)61(97)74-41-25-47(85(4)30-41)59(95)71-16-13-20-83(2)19-12-15-70-57(93)38-22-39(67(103)104-11)24-40(68)23-38/h18,21-36,46H,12-17,19-20H2,1-11H3,(H,70,93)(H,71,95)(H,72,96)(H,73,92)(H,74,97)(H,75,98)(H,76,99)(H,77,101)(H,78,102)(H,81,94)(H,82,100)/t46-/m1/s1.
What are the key properties of methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate?
methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate has a molecular weight of 1432.51 g/mol, XLogP of 3.15, 30 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]-5-fluorobenzoate is sourced from PubChem (CID 134321351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).