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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

C80H90N24O12 — CID 71716114

IUPACN-[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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nc(NC(=O)CCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C80H90N24O12/c1-96(2)32-14-29-81-65(106)26-31-84-74(110)57-34-51(39-98(57)4)86-75(111)58-35-52(40-99(58)5)87-77(113)60-36-53(41-101(60)7)88-78(114)70-92-61(43-102(70)8)90-66(107)19-13-28-83-73(109)56-33-50(38-97(56)3)85-76(112)59-37-54(42-100(59)6)89-79(115)71-94-63(45-104(71)10)95-80(116)72-93-62(44-103(72)9)91-67(108)27-30-82-64(105)18-12-15-46-20-21-49-23-22-47-16-11-17-48-24-25-55(46)69(49)68(47)48/h11,16-17,20-25,33-45H,12-15,18-19,26-32H2,1-10H3,(H,81,106)(H,82,105)(H,83,109)(H,84,110)(H,85,112)(H,86,111)(H,87,113)(H,88,114)(H,89,115)(H,90,107)(H,91,108)(H,95,116)
InChIKeyZZAOISYTIJDSOO-UHFFFAOYSA-N
MW1579.76 g/mol
LogP6.80
Rot. Bonds34

About 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide

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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (PubChem CID 71716114) has the molecular formula C80H90N24O12 and a molecular weight of 1579.76 g/mol. Its IUPAC name is 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
PubChem CID71716114
Molecular FormulaC80H90N24O12
Molecular Weight1579.76 g/mol
Exact Mass1578.72
IUPAC NameN-[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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nc(NC(=O)CCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C80H90N24O12/c1-96(2)32-14-29-81-65(106)26-31-84-74(110)57-34-51(39-98(57)4)86-75(111)58-35-52(40-99(58)5)87-77(113)60-36-53(41-101(60)7)88-78(114)70-92-61(43-102(70)8)90-66(107)19-13-28-83-73(109)56-33-50(38-97(56)3)85-76(112)59-37-54(42-100(59)6)89-79(115)71-94-63(45-104(71)10)95-80(116)72-93-62(44-103(72)9)91-67(108)27-30-82-64(105)18-12-15-46-20-21-49-23-22-47-16-11-17-48-24-25-55(46)69(49)68(47)48/h11,16-17,20-25,33-45H,12-15,18-19,26-32H2,1-10H3,(H,81,106)(H,82,105)(H,83,109)(H,84,110)(H,85,112)(H,86,111)(H,87,113)(H,88,114)(H,89,115)(H,90,107)(H,91,108)(H,95,116)
InChIKeyZZAOISYTIJDSOO-UHFFFAOYSA-N
XLogP6.80
TPSA430.55 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001579.76
LogP ≤ 56.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
The IUPAC name of 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide (CID 71716114) is 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide.
What is the SMILES notation for 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
The canonical SMILES for 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nc(NC(=O)CCNC(=O)CCCc9ccc%10ccc%11cccc%12ccc9c%10c%11%12)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
The InChIKey is ZZAOISYTIJDSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H90N24O12/c1-96(2)32-14-29-81-65(106)26-31-84-74(110)57-34-51(39-98(57)4)86-75(111)58-35-52(40-99(58)5)87-77(113)60-36-53(41-101(60)7)88-78(114)70-92-61(43-102(70)8)90-66(107)19-13-28-83-73(109)56-33-50(38-97(56)3)85-76(112)59-37-54(42-100(59)6)89-79(115)71-94-63(45-104(71)10)95-80(116)72-93-62(44-103(72)9)91-67(108)27-30-82-64(105)18-12-15-46-20-21-49-23-22-47-16-11-17-48-24-25-55(46)69(49)68(47)48/h11,16-17,20-25,33-45H,12-15,18-19,26-32H2,1-10H3,(H,81,106)(H,82,105)(H,83,109)(H,84,110)(H,85,112)(H,86,111)(H,87,113)(H,88,114)(H,89,115)(H,90,107)(H,91,108)(H,95,116).
What are the key properties of 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide?
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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide has a molecular weight of 1579.76 g/mol, XLogP of 6.80, 34 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 71716114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).