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]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]propoxyiminomethyl]benzoic acid

C61H67N21O12 — CID 44596956

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]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]propoxyiminomethyl]benzoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5cc(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/C61H67N21O12/c1-75-17-16-63-50(75)59(90)71-40-24-47(80(6)31-40)57(88)69-38-22-46(79(5)29-38)56(87)68-37-21-44(77(3)28-37)54(85)65-15-13-42(62)52(83)74-49-33-82(8)51(73-49)60(91)72-41-25-48(81(7)32-41)58(89)70-39-23-45(78(4)30-39)55(86)67-36-20-43(76(2)27-36)53(84)64-14-10-18-94-66-26-34-11-9-12-35(19-34)61(92)93/h9,11-12,16-17,19-33,42H,10,13-15,18,62H2,1-8H3,(H,64,84)(H,65,85)(H,67,86)(H,68,87)(H,69,88)(H,70,89)(H,71,90)(H,72,91)(H,74,83)(H,92,93)/b66-26-/t42-/m1/s1
InChIKeyTYPBASPYVDSBEF-ALDXSWPJSA-N
MW1286.34 g/mol
LogP3.65
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]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]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]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]propoxyiminomethyl]benzoic acid (PubChem CID 44596956) has the molecular formula C61H67N21O12 and a molecular weight of 1286.34 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]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]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]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]propoxyiminomethyl]benzoic acid
PubChem CID44596956
Molecular FormulaC61H67N21O12
Molecular Weight1286.34 g/mol
Exact Mass1285.53
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]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]propoxyiminomethyl]benzoic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5cc(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/C61H67N21O12/c1-75-17-16-63-50(75)59(90)71-40-24-47(80(6)31-40)57(88)69-38-22-46(79(5)29-38)56(87)68-37-21-44(77(3)28-37)54(85)65-15-13-42(62)52(83)74-49-33-82(8)51(73-49)60(91)72-41-25-48(81(7)32-41)58(89)70-39-23-45(78(4)30-39)55(86)67-36-20-43(76(2)27-36)53(84)64-14-10-18-94-66-26-34-11-9-12-35(19-34)61(92)93/h9,11-12,16-17,19-33,42H,10,13-15,18,62H2,1-8H3,(H,64,84)(H,65,85)(H,67,86)(H,68,87)(H,69,88)(H,70,89)(H,71,90)(H,72,91)(H,74,83)(H,92,93)/b66-26-/t42-/m1/s1
InChIKeyTYPBASPYVDSBEF-ALDXSWPJSA-N
XLogP3.65
TPSA412.03 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.34
LogP ≤ 53.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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'}

Analyze 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]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]propoxyiminomethyl]benzoic acid with MolForge

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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]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]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]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]propoxyiminomethyl]benzoic acid (CID 44596956) 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]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]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]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]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]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]propoxyiminomethyl]benzoic acid is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)[C@H](N)CCNC(=O)c5cc(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]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]propoxyiminomethyl]benzoic acid?
The InChIKey is TYPBASPYVDSBEF-ALDXSWPJSA-N. The full InChI is InChI=1S/C61H67N21O12/c1-75-17-16-63-50(75)59(90)71-40-24-47(80(6)31-40)57(88)69-38-22-46(79(5)29-38)56(87)68-37-21-44(77(3)28-37)54(85)65-15-13-42(62)52(83)74-49-33-82(8)51(73-49)60(91)72-41-25-48(81(7)32-41)58(89)70-39-23-45(78(4)30-39)55(86)67-36-20-43(76(2)27-36)53(84)64-14-10-18-94-66-26-34-11-9-12-35(19-34)61(92)93/h9,11-12,16-17,19-33,42H,10,13-15,18,62H2,1-8H3,(H,64,84)(H,65,85)(H,67,86)(H,68,87)(H,69,88)(H,70,89)(H,71,90)(H,72,91)(H,74,83)(H,92,93)/b66-26-/t42-/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]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]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]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]propoxyiminomethyl]benzoic acid has a molecular weight of 1286.34 g/mol, XLogP of 3.65, 26 rotatable bonds, 11 hydrogen bond donors, and 23 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]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]propoxyiminomethyl]benzoic acid is sourced from PubChem (CID 44596956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).