3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide

C56H66N22O11 — CID 177210413

IUPAC3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)nn3C)cn2C)cc1C(N)=O
InChIInChI=1S/C56H66N22O11/c1-71-16-15-59-48(71)56(89)68-35-21-40(75(5)29-35)52(85)62-14-11-46(80)64-31-18-41(76(6)25-31)53(86)66-33-19-38(73(3)27-33)50(83)60-12-9-36(57)49(82)65-32-22-42(77(7)26-32)54(87)69-44-23-43(78(8)70-44)55(88)67-34-20-39(74(4)28-34)51(84)61-13-10-45(79)63-30-17-37(47(58)81)72(2)24-30/h15-29,36H,9-14,57H2,1-8H3,(H2,58,81)(H,60,83)(H,61,84)(H,62,85)(H,63,79)(H,64,80)(H,65,82)(H,66,86)(H,67,88)(H,68,89)(H,69,70,87)/t36-/m1/s1
InChIKeyZWDGFIGZKKHNHF-PSXMRANNSA-N
MW1223.29 g/mol
LogP0.90
Rot. Bonds25

About 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide

3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 177210413) has the molecular formula C56H66N22O11 and a molecular weight of 1223.29 g/mol. Its IUPAC name is 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide
PubChem CID177210413
Molecular FormulaC56H66N22O11
Molecular Weight1223.29 g/mol
Exact Mass1222.53
IUPAC Name3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)nn3C)cn2C)cc1C(N)=O
InChIInChI=1S/C56H66N22O11/c1-71-16-15-59-48(71)56(89)68-35-21-40(75(5)29-35)52(85)62-14-11-46(80)64-31-18-41(76(6)25-31)53(86)66-33-19-38(73(3)27-33)50(83)60-12-9-36(57)49(82)65-32-22-42(77(7)26-32)54(87)69-44-23-43(78(8)70-44)55(88)67-34-20-39(74(4)28-34)51(84)61-13-10-45(79)63-30-17-37(47(58)81)72(2)24-30/h15-29,36H,9-14,57H2,1-8H3,(H2,58,81)(H,60,83)(H,61,84)(H,62,85)(H,63,79)(H,64,80)(H,65,82)(H,66,86)(H,67,88)(H,68,89)(H,69,70,87)/t36-/m1/s1
InChIKeyZWDGFIGZKKHNHF-PSXMRANNSA-N
XLogP0.90
TPSA425.33 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.29
LogP ≤ 50.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide with MolForge

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Related Compounds

N-[5-[[3-[[5-[[5-[[(3R)-3-amino-4-[[5-[[5-[[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]thiophen-2-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 177210449
N-[5-[[(3R)-3-amino-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 45268555
N-[5-[[5-[[(3R)-4-[[2-[[5-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-amino-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 90429040
N-[2-[[(3R)-3-amino-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-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-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 155539757
N-[(3R)-3-amino-4-[[5-[[2-[[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]-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 167070242
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]-N-[5-[[5-[[5-(3-aminooxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 44596858
N-[5-[[3-[(2-amino-1-methylimidazol-4-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 175972912
N-[5-[[5-[[3-amino-4-[[2-[[5-[[5-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-hydroxy-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 59008887
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
N-[5-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 45272781
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide (CID 177210413) is 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide is Cn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)nn3C)cn2C)cc1C(N)=O.
What is the InChIKey of 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is ZWDGFIGZKKHNHF-PSXMRANNSA-N. The full InChI is InChI=1S/C56H66N22O11/c1-71-16-15-59-48(71)56(89)68-35-21-40(75(5)29-35)52(85)62-14-11-46(80)64-31-18-41(76(6)25-31)53(86)66-33-19-38(73(3)27-33)50(83)60-12-9-36(57)49(82)65-32-22-42(77(7)26-32)54(87)69-44-23-43(78(8)70-44)55(88)67-34-20-39(74(4)28-34)51(84)61-13-10-45(79)63-30-17-37(47(58)81)72(2)24-30/h15-29,36H,9-14,57H2,1-8H3,(H2,58,81)(H,60,83)(H,61,84)(H,62,85)(H,63,79)(H,64,80)(H,65,82)(H,66,86)(H,67,88)(H,68,89)(H,69,70,87)/t36-/m1/s1.
What are the key properties of 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide?
3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 1223.29 g/mol, XLogP of 0.90, 25 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(2R)-2-amino-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[5-[[3-[(5-carbamoyl-1-methylpyrrol-3-yl)amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 177210413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).