4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C82H93N25O13 — CID 71524562

IUPAC4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[C@@H](NC(=O)CCNC(=O)CCCc5ccc6ccc7cccc8ccc5c6c78)C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C82H93N25O13/c1-46(108)87-63-43-105(9)73(94-63)82(120)98-65-45-107(11)72(96-65)81(119)92-55-36-61(103(7)42-55)78(116)89-51-33-58(100(4)38-51)75(113)85-29-25-57(93-68(111)27-30-84-66(109)18-13-15-47-19-20-50-22-21-48-16-12-17-49-23-24-56(47)70(50)69(48)49)74(112)97-64-44-106(10)71(95-64)80(118)91-54-37-62(104(8)41-54)79(117)90-53-35-60(102(6)40-53)77(115)88-52-34-59(101(5)39-52)76(114)86-31-26-67(110)83-28-14-32-99(2)3/h12,16-17,19-24,33-45,57H,13-15,18,25-32H2,1-11H3,(H,83,110)(H,84,109)(H,85,113)(H,86,114)(H,87,108)(H,88,115)(H,89,116)(H,90,117)(H,91,118)(H,92,119)(H,93,111)(H,97,112)(H,98,120)/t57-/m1/s1
InChIKeyWVALWCLIRVQBDX-ODEQYEIHSA-N
MW1636.81 g/mol
LogP5.91
Rot. Bonds35

About 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 71524562) has the molecular formula C82H93N25O13 and a molecular weight of 1636.81 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID71524562
Molecular FormulaC82H93N25O13
Molecular Weight1636.81 g/mol
Exact Mass1635.74
IUPAC Name4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[C@@H](NC(=O)CCNC(=O)CCCc5ccc6ccc7cccc8ccc5c6c78)C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C82H93N25O13/c1-46(108)87-63-43-105(9)73(94-63)82(120)98-65-45-107(11)72(96-65)81(119)92-55-36-61(103(7)42-55)78(116)89-51-33-58(100(4)38-51)75(113)85-29-25-57(93-68(111)27-30-84-66(109)18-13-15-47-19-20-50-22-21-48-16-12-17-49-23-24-56(47)70(50)69(48)49)74(112)97-64-44-106(10)71(95-64)80(118)91-54-37-62(104(8)41-54)79(117)90-53-35-60(102(6)40-53)77(115)88-52-34-59(101(5)39-52)76(114)86-31-26-67(110)83-28-14-32-99(2)3/h12,16-17,19-24,33-45,57H,13-15,18,25-32H2,1-11H3,(H,83,110)(H,84,109)(H,85,113)(H,86,114)(H,87,108)(H,88,115)(H,89,116)(H,90,117)(H,91,118)(H,92,119)(H,93,111)(H,97,112)(H,98,120)/t57-/m1/s1
InChIKeyWVALWCLIRVQBDX-ODEQYEIHSA-N
XLogP5.91
TPSA459.65 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001636.81
LogP ≤ 55.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 71524562) is 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC[C@@H](NC(=O)CCNC(=O)CCCc5ccc6ccc7cccc8ccc5c6c78)C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n(C)c7)n(C)c6)n5)n(C)c4)n(C)c3)n2)n1.
What is the InChIKey of 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is WVALWCLIRVQBDX-ODEQYEIHSA-N. The full InChI is InChI=1S/C82H93N25O13/c1-46(108)87-63-43-105(9)73(94-63)82(120)98-65-45-107(11)72(96-65)81(119)92-55-36-61(103(7)42-55)78(116)89-51-33-58(100(4)38-51)75(113)85-29-25-57(93-68(111)27-30-84-66(109)18-13-15-47-19-20-50-22-21-48-16-12-17-49-23-24-56(47)70(50)69(48)49)74(112)97-64-44-106(10)71(95-64)80(118)91-54-37-62(104(8)41-54)79(117)90-53-35-60(102(6)40-53)77(115)88-52-34-59(101(5)39-52)76(114)86-31-26-67(110)83-28-14-32-99(2)3/h12,16-17,19-24,33-45,57H,13-15,18,25-32H2,1-11H3,(H,83,110)(H,84,109)(H,85,113)(H,86,114)(H,87,108)(H,88,115)(H,89,116)(H,90,117)(H,91,118)(H,92,119)(H,93,111)(H,97,112)(H,98,120)/t57-/m1/s1.
What are the key properties of 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1636.81 g/mol, XLogP of 5.91, 35 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[5-[[5-[[(3R)-4-[[2-[[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-methylimidazol-4-yl]amino]-4-oxo-3-[3-(4-pyren-1-ylbutanoylamino)propanoylamino]butyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71524562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).