3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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

C60H63ClN20O12S — CID 44597711

IUPAC3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C60H63ClN20O12S/c1-75-26-35(19-41(75)52(83)63-14-9-16-93-65-24-32-10-8-11-33(18-32)60(91)92)67-54(85)43-23-38(29-77(43)3)70-59(90)50-72-47(31-81(50)7)74-55(86)44-20-34(25-78(44)4)66-51(82)40(62)12-15-64-58(89)49-71-46(30-80(49)6)73-56(87)45-21-36(27-79(45)5)68-53(84)42-22-37(28-76(42)2)69-57(88)48-39(61)13-17-94-48/h8,10-11,13,17-31,40H,9,12,14-16,62H2,1-7H3,(H,63,83)(H,64,89)(H,66,82)(H,67,85)(H,68,84)(H,69,88)(H,70,90)(H,73,87)(H,74,86)(H,91,92)/b65-24-/t40-/m1/s1
InChIKeyBCMNWCHERFPXCI-UCBHPUDHSA-N
MW1323.81 g/mol
LogP5.03
Rot. Bonds26

About 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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 44597711) has the molecular formula C60H63ClN20O12S and a molecular weight of 1323.81 g/mol. Its IUPAC name is 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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 CID44597711
Molecular FormulaC60H63ClN20O12S
Molecular Weight1323.81 g/mol
Exact Mass1322.43
IUPAC Name3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCCO/N=C\c1cccc(C(=O)O)c1
InChIInChI=1S/C60H63ClN20O12S/c1-75-26-35(19-41(75)52(83)63-14-9-16-93-65-24-32-10-8-11-33(18-32)60(91)92)67-54(85)43-23-38(29-77(43)3)70-59(90)50-72-47(31-81(50)7)74-55(86)44-20-34(25-78(44)4)66-51(82)40(62)12-15-64-58(89)49-71-46(30-80(49)6)73-56(87)45-21-36(27-79(45)5)68-53(84)42-22-37(28-76(42)2)69-57(88)48-39(61)13-17-94-48/h8,10-11,13,17-31,40H,9,12,14-16,62H2,1-7H3,(H,63,83)(H,64,89)(H,66,82)(H,67,85)(H,68,84)(H,69,88)(H,70,90)(H,73,87)(H,74,86)(H,91,92)/b65-24-/t40-/m1/s1
InChIKeyBCMNWCHERFPXCI-UCBHPUDHSA-N
XLogP5.03
TPSA407.10 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001323.81
LogP ≤ 55.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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 44597711) is 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c8sccc8Cl)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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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 BCMNWCHERFPXCI-UCBHPUDHSA-N. The full InChI is InChI=1S/C60H63ClN20O12S/c1-75-26-35(19-41(75)52(83)63-14-9-16-93-65-24-32-10-8-11-33(18-32)60(91)92)67-54(85)43-23-38(29-77(43)3)70-59(90)50-72-47(31-81(50)7)74-55(86)44-20-34(25-78(44)4)66-51(82)40(62)12-15-64-58(89)49-71-46(30-80(49)6)73-56(87)45-21-36(27-79(45)5)68-53(84)42-22-37(28-76(42)2)69-57(88)48-39(61)13-17-94-48/h8,10-11,13,17-31,40H,9,12,14-16,62H2,1-7H3,(H,63,83)(H,64,89)(H,66,82)(H,67,85)(H,68,84)(H,69,88)(H,70,90)(H,73,87)(H,74,86)(H,91,92)/b65-24-/t40-/m1/s1.
What are the key properties of 3-[(Z)-3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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 1323.81 g/mol, XLogP of 5.03, 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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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 44597711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).