4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C100H98N26O13 — CID 44586458

IUPAC4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n7)n(CC#Cc7ccc8ccc9cccc%10ccc7c8c9%10)c6)n5)n(CC#Cc5ccc6ccc7cccc8ccc5c6c78)c4)n3)n(C)c2)n1
InChIInChI=1S/C100H98N26O13/c1-58(127)106-77-54-121(6)89(114-77)97(136)107-67-47-74(120(5)50-67)94(133)104-41-36-83(130)112-80-57-124(9)92(117-80)100(139)109-69-48-75(125(52-69)44-13-20-59-23-25-65-29-27-61-16-10-18-63-31-33-71(59)87(65)85(61)63)95(134)102-38-12-22-82(129)111-78-55-122(7)91(115-78)99(138)110-70-49-76(126(53-70)45-14-21-60-24-26-66-30-28-62-17-11-19-64-32-34-72(60)88(66)86(62)64)96(135)105-42-37-84(131)113-79-56-123(8)90(116-79)98(137)108-68-46-73(119(4)51-68)93(132)103-40-35-81(128)101-39-15-43-118(2)3/h10-11,16-19,23-34,46-57H,12,15,22,35-45H2,1-9H3,(H,101,128)(H,102,134)(H,103,132)(H,104,133)(H,105,135)(H,106,127)(H,107,136)(H,108,137)(H,109,139)(H,110,138)(H,111,129)(H,112,130)(H,113,131)
InChIKeyJANWPVRZHVHXPD-UHFFFAOYSA-N
MW1872.05 g/mol
LogP9.62
Rot. Bonds35

About 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 44586458) has the molecular formula C100H98N26O13 and a molecular weight of 1872.05 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID44586458
Molecular FormulaC100H98N26O13
Molecular Weight1872.05 g/mol
Exact Mass1870.78
IUPAC Name4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n7)n(CC#Cc7ccc8ccc9cccc%10ccc7c8c9%10)c6)n5)n(CC#Cc5ccc6ccc7cccc8ccc5c6c78)c4)n3)n(C)c2)n1
InChIInChI=1S/C100H98N26O13/c1-58(127)106-77-54-121(6)89(114-77)97(136)107-67-47-74(120(5)50-67)94(133)104-41-36-83(130)112-80-57-124(9)92(117-80)100(139)109-69-48-75(125(52-69)44-13-20-59-23-25-65-29-27-61-16-10-18-63-31-33-71(59)87(65)85(61)63)95(134)102-38-12-22-82(129)111-78-55-122(7)91(115-78)99(138)110-70-49-76(126(53-70)45-14-21-60-24-26-66-30-28-62-17-11-19-64-32-34-72(60)88(66)86(62)64)96(135)105-42-37-84(131)113-79-56-123(8)90(116-79)98(137)108-68-46-73(119(4)51-68)93(132)103-40-35-81(128)101-39-15-43-118(2)3/h10-11,16-19,23-34,46-57H,12,15,22,35-45H2,1-9H3,(H,101,128)(H,102,134)(H,103,132)(H,104,133)(H,105,135)(H,106,127)(H,107,136)(H,108,137)(H,109,139)(H,110,138)(H,111,129)(H,112,130)(H,113,131)
InChIKeyJANWPVRZHVHXPD-UHFFFAOYSA-N
XLogP9.62
TPSA472.54 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001872.05
LogP ≤ 59.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 44586458) is 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCC(=O)Nc7cn(C)c(C(=O)Nc8cc(C(=O)NCCC(=O)NCCCN(C)C)n(C)c8)n7)n(CC#Cc7ccc8ccc9cccc%10ccc7c8c9%10)c6)n5)n(CC#Cc5ccc6ccc7cccc8ccc5c6c78)c4)n3)n(C)c2)n1.
What is the InChIKey of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is JANWPVRZHVHXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H98N26O13/c1-58(127)106-77-54-121(6)89(114-77)97(136)107-67-47-74(120(5)50-67)94(133)104-41-36-83(130)112-80-57-124(9)92(117-80)100(139)109-69-48-75(125(52-69)44-13-20-59-23-25-65-29-27-61-16-10-18-63-31-33-71(59)87(65)85(61)63)95(134)102-38-12-22-82(129)111-78-55-122(7)91(115-78)99(138)110-70-49-76(126(53-70)45-14-21-60-24-26-66-30-28-62-17-11-19-64-32-34-72(60)88(66)86(62)64)96(135)105-42-37-84(131)113-79-56-123(8)90(116-79)98(137)108-68-46-73(119(4)51-68)93(132)103-40-35-81(128)101-39-15-43-118(2)3/h10-11,16-19,23-34,46-57H,12,15,22,35-45H2,1-9H3,(H,101,128)(H,102,134)(H,103,132)(H,104,133)(H,105,135)(H,106,127)(H,107,136)(H,108,137)(H,109,139)(H,110,138)(H,111,129)(H,112,130)(H,113,131).
What are the key properties of 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1872.05 g/mol, XLogP of 9.62, 35 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-(3-pyren-1-ylprop-2-ynyl)pyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 44586458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).