3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid

C59H65N23O12 — CID 45484499

IUPAC3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C59H65N23O12/c1-75-17-16-61-46(75)56(89)74-45-31-82(8)49(71-45)58(91)68-37-23-42(79(5)28-37)54(87)73-44-30-80(6)47(69-44)55(88)63-15-13-38(60)50(83)72-43-29-81(7)48(70-43)57(90)67-36-22-41(78(4)27-36)53(86)66-35-21-40(77(3)26-35)52(85)65-34-20-39(76(2)25-34)51(84)62-14-10-18-94-64-24-32-11-9-12-33(19-32)59(92)93/h9,11-12,16-17,19-31,38H,10,13-15,18,60H2,1-8H3,(H,62,84)(H,63,88)(H,65,85)(H,66,86)(H,67,90)(H,68,91)(H,72,83)(H,73,87)(H,74,89)(H,92,93)/b64-24-/t38-/m1/s1
InChIKeyVPDBVUIYQBFYNG-DWYGYYKPSA-N
MW1288.32 g/mol
LogP2.44
Rot. Bonds26

About 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid

3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid (PubChem CID 45484499) has the molecular formula C59H65N23O12 and a molecular weight of 1288.32 g/mol. Its IUPAC name is 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid
PubChem CID45484499
Molecular FormulaC59H65N23O12
Molecular Weight1288.32 g/mol
Exact Mass1287.52
IUPAC Name3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C59H65N23O12/c1-75-17-16-61-46(75)56(89)74-45-31-82(8)49(71-45)58(91)68-37-23-42(79(5)28-37)54(87)73-44-30-80(6)47(69-44)55(88)63-15-13-38(60)50(83)72-43-29-81(7)48(70-43)57(90)67-36-22-41(78(4)27-36)53(86)66-35-21-40(77(3)26-35)52(85)65-34-20-39(76(2)25-34)51(84)62-14-10-18-94-64-24-32-11-9-12-33(19-32)59(92)93/h9,11-12,16-17,19-31,38H,10,13-15,18,60H2,1-8H3,(H,62,84)(H,63,88)(H,65,85)(H,66,86)(H,67,90)(H,68,91)(H,72,83)(H,73,87)(H,74,89)(H,92,93)/b64-24-/t38-/m1/s1
InChIKeyVPDBVUIYQBFYNG-DWYGYYKPSA-N
XLogP2.44
TPSA437.81 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.32
LogP ≤ 52.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid?
The IUPAC name of 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid (CID 45484499) is 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid?
The canonical SMILES for 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid?
The InChIKey is VPDBVUIYQBFYNG-DWYGYYKPSA-N. The full InChI is InChI=1S/C59H65N23O12/c1-75-17-16-61-46(75)56(89)74-45-31-82(8)49(71-45)58(91)68-37-23-42(79(5)28-37)54(87)73-44-30-80(6)47(69-44)55(88)63-15-13-38(60)50(83)72-43-29-81(7)48(70-43)57(90)67-36-22-41(78(4)27-36)53(86)66-35-21-40(77(3)26-35)52(85)65-34-20-39(76(2)25-34)51(84)62-14-10-18-94-64-24-32-11-9-12-33(19-32)59(92)93/h9,11-12,16-17,19-31,38H,10,13-15,18,60H2,1-8H3,(H,62,84)(H,63,88)(H,65,85)(H,66,86)(H,67,90)(H,68,91)(H,72,83)(H,73,87)(H,74,89)(H,92,93)/b64-24-/t38-/m1/s1.
What are the key properties of 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid?
3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid has a molecular weight of 1288.32 g/mol, XLogP of 2.44, 26 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-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]propoxyiminomethyl]benzoic acid is sourced from PubChem (CID 45484499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).