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

C56H64N20O11S — CID 177210449

IUPACN-[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
SMILESCn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6ccc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)s6)cn5C)cn4C)cn3C)cn2C)cc1C(N)=O
InChIInChI=1S/C56H64N20O11S/c1-70-17-16-59-48(70)56(87)68-35-21-40(74(5)29-35)52(83)62-15-12-45(78)69-46-9-8-43(88-46)55(86)67-34-20-39(73(4)28-34)50(81)60-13-10-36(57)49(80)64-31-22-41(75(6)25-31)53(84)66-33-23-42(76(7)27-33)54(85)65-32-19-38(72(3)26-32)51(82)61-14-11-44(77)63-30-18-37(47(58)79)71(2)24-30/h8-9,16-29,36H,10-15,57H2,1-7H3,(H2,58,79)(H,60,81)(H,61,82)(H,62,83)(H,63,77)(H,64,80)(H,65,85)(H,66,84)(H,67,86)(H,68,87)(H,69,78)/t36-/m1/s1
InChIKeyVJIFFGVHBNRHER-PSXMRANNSA-N
MW1225.32 g/mol
LogP2.22
Rot. Bonds25

About 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

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 (PubChem CID 177210449) has the molecular formula C56H64N20O11S and a molecular weight of 1225.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177210449
Molecular FormulaC56H64N20O11S
Molecular Weight1225.32 g/mol
Exact Mass1224.48
IUPAC NameN-[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
SMILESCn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6ccc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)s6)cn5C)cn4C)cn3C)cn2C)cc1C(N)=O
InChIInChI=1S/C56H64N20O11S/c1-70-17-16-59-48(70)56(87)68-35-21-40(74(5)29-35)52(83)62-15-12-45(78)69-46-9-8-43(88-46)55(86)67-34-20-39(73(4)28-34)50(81)60-13-10-36(57)49(80)64-31-22-41(75(6)25-31)53(84)66-33-23-42(76(7)27-33)54(85)65-32-19-38(72(3)26-32)51(82)61-14-11-44(77)63-30-18-37(47(58)79)71(2)24-30/h8-9,16-29,36H,10-15,57H2,1-7H3,(H2,58,79)(H,60,81)(H,61,82)(H,62,83)(H,63,77)(H,64,80)(H,65,85)(H,66,84)(H,67,86)(H,68,87)(H,69,78)/t36-/m1/s1
InChIKeyVJIFFGVHBNRHER-PSXMRANNSA-N
XLogP2.22
TPSA407.51 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.32
LogP ≤ 52.22
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

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
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-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[4-[[1-methyl-4-[[5-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]thiophene-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 101224212
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(NC(=O)CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5cc(NC(=O)c6ccc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)s6)cn5C)cn4C)cn3C)cn2C)cc1C(N)=O.
What is the InChIKey of 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?
The InChIKey is VJIFFGVHBNRHER-PSXMRANNSA-N. The full InChI is InChI=1S/C56H64N20O11S/c1-70-17-16-59-48(70)56(87)68-35-21-40(74(5)29-35)52(83)62-15-12-45(78)69-46-9-8-43(88-46)55(86)67-34-20-39(73(4)28-34)50(81)60-13-10-36(57)49(80)64-31-22-41(75(6)25-31)53(84)66-33-23-42(76(7)27-33)54(85)65-32-19-38(72(3)26-32)51(82)61-14-11-44(77)63-30-18-37(47(58)79)71(2)24-30/h8-9,16-29,36H,10-15,57H2,1-7H3,(H2,58,79)(H,60,81)(H,61,82)(H,62,83)(H,63,77)(H,64,80)(H,65,85)(H,66,84)(H,67,86)(H,68,87)(H,69,78)/t36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1225.32 g/mol, XLogP of 2.22, 25 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177210449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).