N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide

C65H79N23O11 — CID 176895905

IUPACN-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide
SMILESCn1cc(NC(=O)c2nccn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCCC(=O)Nc3cn(C)c(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cn(C)c(C(=O)NCCC(=O)N6CCC(C#CC#CC7CCNCC7)CC6)n5)n(C)c4)n3)n(C)c2)n1
InChIInChI=1S/C65H79N23O11/c1-81-30-27-67-56(81)64(98)73-44-33-50(84(4)36-44)80-53(91)15-14-52(90)75-48-38-87(7)59(77-48)65(99)72-43-32-45(82(2)35-43)60(94)68-22-10-13-51(89)74-47-37-85(5)57(76-47)62(96)69-25-18-54(92)71-42-31-46(83(3)34-42)61(95)79-49-39-86(6)58(78-49)63(97)70-26-19-55(93)88-28-20-41(21-29-88)12-9-8-11-40-16-23-66-24-17-40/h27,30-41,66H,10,13-26,28-29H2,1-7H3,(H,68,94)(H,69,96)(H,70,97)(H,71,92)(H,72,99)(H,73,98)(H,74,89)(H,75,90)(H,79,95)(H,80,91)
InChIKeyMSKFVUNHQVTTEZ-UHFFFAOYSA-N
MW1358.50 g/mol
LogP2.02
Rot. Bonds26

About N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide

N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide (PubChem CID 176895905) has the molecular formula C65H79N23O11 and a molecular weight of 1358.50 g/mol. Its IUPAC name is N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide.

Molecular Properties

Compound NameN-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide
PubChem CID176895905
Molecular FormulaC65H79N23O11
Molecular Weight1358.50 g/mol
Exact Mass1357.63
IUPAC NameN-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide
SMILESCn1cc(NC(=O)c2nccn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCCC(=O)Nc3cn(C)c(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cn(C)c(C(=O)NCCC(=O)N6CCC(C#CC#CC7CCNCC7)CC6)n5)n(C)c4)n3)n(C)c2)n1
InChIInChI=1S/C65H79N23O11/c1-81-30-27-67-56(81)64(98)73-44-33-50(84(4)36-44)80-53(91)15-14-52(90)75-48-38-87(7)59(77-48)65(99)72-43-32-45(82(2)35-43)60(94)68-22-10-13-51(89)74-47-37-85(5)57(76-47)62(96)69-25-18-54(92)71-42-31-46(83(3)34-42)61(95)79-49-39-86(6)58(78-49)63(97)70-26-19-55(93)88-28-20-41(21-29-88)12-9-8-11-40-16-23-66-24-17-40/h27,30-41,66H,10,13-26,28-29H2,1-7H3,(H,68,94)(H,69,96)(H,70,97)(H,71,92)(H,72,99)(H,73,98)(H,74,89)(H,75,90)(H,79,95)(H,80,91)
InChIKeyMSKFVUNHQVTTEZ-UHFFFAOYSA-N
XLogP2.02
TPSA409.41 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.50
LogP ≤ 52.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide?
The IUPAC name of N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide (CID 176895905) is N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide.
What is the SMILES notation for N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide?
The canonical SMILES for N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide is Cn1cc(NC(=O)c2nccn2C)cc1NC(=O)CCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCCC(=O)Nc3cn(C)c(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cn(C)c(C(=O)NCCC(=O)N6CCC(C#CC#CC7CCNCC7)CC6)n5)n(C)c4)n3)n(C)c2)n1.
What is the InChIKey of N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide?
The InChIKey is MSKFVUNHQVTTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H79N23O11/c1-81-30-27-67-56(81)64(98)73-44-33-50(84(4)36-44)80-53(91)15-14-52(90)75-48-38-87(7)59(77-48)65(99)72-43-32-45(82(2)35-43)60(94)68-22-10-13-51(89)74-47-37-85(5)57(76-47)62(96)69-25-18-54(92)71-42-31-46(83(3)34-42)61(95)79-49-39-86(6)58(78-49)63(97)70-26-19-55(93)88-28-20-41(21-29-88)12-9-8-11-40-16-23-66-24-17-40/h27,30-41,66H,10,13-26,28-29H2,1-7H3,(H,68,94)(H,69,96)(H,70,97)(H,71,92)(H,72,99)(H,73,98)(H,74,89)(H,75,90)(H,79,95)(H,80,91).
What are the key properties of N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide?
N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide has a molecular weight of 1358.50 g/mol, XLogP of 2.02, 26 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]-N'-[1-methyl-2-[[1-methyl-5-[[4-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-[[3-oxo-3-[4-(4-piperidin-4-ylbuta-1,3-diynyl)piperidin-1-yl]propyl]carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-4-oxobutyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]butanediamide is sourced from PubChem (CID 176895905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).