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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid

C60H66N22O12 — CID 44597485

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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C60H66N22O12/c1-75-17-16-62-48(75)58(90)69-38-23-42(77(3)29-38)54(86)68-37-22-45(80(6)28-37)56(88)73-46-31-81(7)49(71-46)57(89)64-15-13-40(61)51(83)66-35-21-44(79(5)26-35)55(87)74-47-32-82(8)50(72-47)59(91)70-39-24-43(78(4)30-39)53(85)67-36-20-41(76(2)27-36)52(84)63-14-10-18-94-65-25-33-11-9-12-34(19-33)60(92)93/h9,11-12,16-17,19-32,40H,10,13-15,18,61H2,1-8H3,(H,63,84)(H,64,89)(H,66,83)(H,67,85)(H,68,86)(H,69,90)(H,70,91)(H,73,88)(H,74,87)(H,92,93)/b65-25-/t40-/m1/s1
InChIKeyAROOGHNDDCGIJK-ZRWJGITJSA-N
MW1287.33 g/mol
LogP3.05
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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid (PubChem CID 44597485) has the molecular formula C60H66N22O12 and a molecular weight of 1287.33 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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid
PubChem CID44597485
Molecular FormulaC60H66N22O12
Molecular Weight1287.33 g/mol
Exact Mass1286.52
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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C60H66N22O12/c1-75-17-16-62-48(75)58(90)69-38-23-42(77(3)29-38)54(86)68-37-22-45(80(6)28-37)56(88)73-46-31-81(7)49(71-46)57(89)64-15-13-40(61)51(83)66-35-21-44(79(5)26-35)55(87)74-47-32-82(8)50(72-47)59(91)70-39-24-43(78(4)30-39)53(85)67-36-20-41(76(2)27-36)52(84)63-14-10-18-94-65-25-33-11-9-12-34(19-33)60(92)93/h9,11-12,16-17,19-32,40H,10,13-15,18,61H2,1-8H3,(H,63,84)(H,64,89)(H,66,83)(H,67,85)(H,68,86)(H,69,90)(H,70,91)(H,73,88)(H,74,87)(H,92,93)/b65-25-/t40-/m1/s1
InChIKeyAROOGHNDDCGIJK-ZRWJGITJSA-N
XLogP3.05
TPSA424.92 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.33
LogP ≤ 53.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid (CID 44597485) 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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid is Cn1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid?
The InChIKey is AROOGHNDDCGIJK-ZRWJGITJSA-N. The full InChI is InChI=1S/C60H66N22O12/c1-75-17-16-62-48(75)58(90)69-38-23-42(77(3)29-38)54(86)68-37-22-45(80(6)28-37)56(88)73-46-31-81(7)49(71-46)57(89)64-15-13-40(61)51(83)66-35-21-44(79(5)26-35)55(87)74-47-32-82(8)50(72-47)59(91)70-39-24-43(78(4)30-39)53(85)67-36-20-41(76(2)27-36)52(84)63-14-10-18-94-65-25-33-11-9-12-34(19-33)60(92)93/h9,11-12,16-17,19-32,40H,10,13-15,18,61H2,1-8H3,(H,63,84)(H,64,89)(H,66,83)(H,67,85)(H,68,86)(H,69,90)(H,70,91)(H,73,88)(H,74,87)(H,92,93)/b65-25-/t40-/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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid has a molecular weight of 1287.33 g/mol, XLogP of 3.05, 26 rotatable bonds, 11 hydrogen bond donors, and 24 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]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propoxyiminomethyl]benzoic acid is sourced from PubChem (CID 44597485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).