1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

C53H66N22O10 — CID 170623045

IUPAC1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
SMILESCCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)CCNC(=O)c3nc(NC(=O)CC4(CNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)CNC4)cn3C)cn2C)cn1C
InChIInChI=1S/C53H66N22O10/c1-9-12-56-49(82)43-67-38(26-74(43)7)68-48(81)35-17-30(21-72(35)5)60-39(76)10-14-58-50(83)44-65-37(25-73(44)6)64-41(78)20-53(27-54-28-53)29-59-47(80)34-19-32(23-71(34)4)62-52(85)45-66-36(24-75(45)8)63-40(77)11-13-57-46(79)33-18-31(22-70(33)3)61-51(84)42-55-15-16-69(42)2/h15-19,21-26,54H,9-14,20,27-29H2,1-8H3,(H,56,82)(H,57,79)(H,58,83)(H,59,80)(H,60,76)(H,61,84)(H,62,85)(H,63,77)(H,64,78)(H,68,81)
InChIKeyZEPFLAZQRUQRDD-UHFFFAOYSA-N
MW1171.25 g/mol
LogP0.40
Rot. Bonds25

About 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (PubChem CID 170623045) has the molecular formula C53H66N22O10 and a molecular weight of 1171.25 g/mol. Its IUPAC name is 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
PubChem CID170623045
Molecular FormulaC53H66N22O10
Molecular Weight1171.25 g/mol
Exact Mass1170.53
IUPAC Name1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
SMILESCCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)CCNC(=O)c3nc(NC(=O)CC4(CNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)CNC4)cn3C)cn2C)cn1C
InChIInChI=1S/C53H66N22O10/c1-9-12-56-49(82)43-67-38(26-74(43)7)68-48(81)35-17-30(21-72(35)5)60-39(76)10-14-58-50(83)44-65-37(25-73(44)6)64-41(78)20-53(27-54-28-53)29-59-47(80)34-19-32(23-71(34)4)62-52(85)45-66-36(24-75(45)8)63-40(77)11-13-57-46(79)33-18-31(22-70(33)3)61-51(84)42-55-15-16-69(42)2/h15-19,21-26,54H,9-14,20,27-29H2,1-8H3,(H,56,82)(H,57,79)(H,58,83)(H,59,80)(H,60,76)(H,61,84)(H,62,85)(H,63,77)(H,64,78)(H,68,81)
InChIKeyZEPFLAZQRUQRDD-UHFFFAOYSA-N
XLogP0.40
TPSA389.10 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.25
LogP ≤ 50.40
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Analyze 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide with MolForge

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Related Compounds

ethyl 1-methyl-4-[[2-[1-[[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]methyl]cyclopropyl]acetyl]amino]imidazole-2-carboxylate
CID 170623005
N-[3-[[5-[[2-[[3-(ethylamino)-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170622994
N-[3-[[5-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170622965
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 168980334
methyl 1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 163403961
N-[2-[[4-[[5-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 177425627
N-[3-[[2-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
CID 101132888
1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]-N-[3-[[1-methyl-5-[[1-methyl-2-[(3-morpholin-4-yl-3-oxopropyl)carbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]imidazole-2-carboxamide
CID 170623000
N-[3-[[5-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170691571
N-[3-[[5-[[2-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170691548
methyl 4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]-1H-pyrrole-2-carboxylate
CID 166694289
N-[5-[[3-[(2-amino-1-methylimidazol-4-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 175972912

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
The IUPAC name of 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (CID 170623045) is 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
The canonical SMILES for 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is CCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)CCNC(=O)c3nc(NC(=O)CC4(CNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)CNC4)cn3C)cn2C)cn1C.
What is the InChIKey of 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
The InChIKey is ZEPFLAZQRUQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N22O10/c1-9-12-56-49(82)43-67-38(26-74(43)7)68-48(81)35-17-30(21-72(35)5)60-39(76)10-14-58-50(83)44-65-37(25-73(44)6)64-41(78)20-53(27-54-28-53)29-59-47(80)34-19-32(23-71(34)4)62-52(85)45-66-36(24-75(45)8)63-40(77)11-13-57-46(79)33-18-31(22-70(33)3)61-51(84)42-55-15-16-69(42)2/h15-19,21-26,54H,9-14,20,27-29H2,1-8H3,(H,56,82)(H,57,79)(H,58,83)(H,59,80)(H,60,76)(H,61,84)(H,62,85)(H,63,77)(H,64,78)(H,68,81).
What are the key properties of 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?
1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide has a molecular weight of 1171.25 g/mol, XLogP of 0.40, 25 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[1-methyl-5-[[3-[2-[[1-methyl-2-[[3-[[1-methyl-5-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]carbamoyl]pyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]imidazol-4-yl]amino]-2-oxoethyl]azetidin-3-yl]methylcarbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is sourced from PubChem (CID 170623045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).