N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C91H111N31O16 — CID 25263036

IUPACN-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9cc(NC(=O)CCNC(=O)c%10cc(NC(=O)c%11cc(NC(=O)c%12nccn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C91H111N31O16/c1-110(28-15-21-92)29-16-23-93-75(123)18-24-96-81(128)65-35-58(47-113(65)4)104-88(135)72-40-62(51-120(72)11)108-89(136)73-39-61(50-121(73)12)107-86(133)70-33-55(44-118(70)9)101-77(125)19-25-97-82(129)66-36-57(46-114(66)5)102-84(131)68-31-53(42-116(68)7)99-76(124)17-14-22-95-80(127)64-34-56(45-112(64)3)103-87(134)71-38-60(49-119(71)10)106-85(132)69-32-54(43-117(69)8)100-78(126)20-26-98-83(130)67-37-59(48-115(67)6)105-90(137)74-41-63(52-122(74)13)109-91(138)79-94-27-30-111(79)2/h27,30-52H,14-26,28-29,92H2,1-13H3,(H,93,123)(H,95,127)(H,96,128)(H,97,129)(H,98,130)(H,99,124)(H,100,126)(H,101,125)(H,102,131)(H,103,134)(H,104,135)(H,105,137)(H,106,132)(H,107,133)(H,108,136)(H,109,138)
InChIKeyZIHYDRAZPSFAJD-UHFFFAOYSA-N
MW1895.09 g/mol
LogP4.73
Rot. Bonds43

About N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 25263036) has the molecular formula C91H111N31O16 and a molecular weight of 1895.09 g/mol. Its IUPAC name is N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID25263036
Molecular FormulaC91H111N31O16
Molecular Weight1895.09 g/mol
Exact Mass1893.88
IUPAC NameN-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9cc(NC(=O)CCNC(=O)c%10cc(NC(=O)c%11cc(NC(=O)c%12nccn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C91H111N31O16/c1-110(28-15-21-92)29-16-23-93-75(123)18-24-96-81(128)65-35-58(47-113(65)4)104-88(135)72-40-62(51-120(72)11)108-89(136)73-39-61(50-121(73)12)107-86(133)70-33-55(44-118(70)9)101-77(125)19-25-97-82(129)66-36-57(46-114(66)5)102-84(131)68-31-53(42-116(68)7)99-76(124)17-14-22-95-80(127)64-34-56(45-112(64)3)103-87(134)71-38-60(49-119(71)10)106-85(132)69-32-54(43-117(69)8)100-78(126)20-26-98-83(130)67-37-59(48-115(67)6)105-90(137)74-41-63(52-122(74)13)109-91(138)79-94-27-30-111(79)2/h27,30-52H,14-26,28-29,92H2,1-13H3,(H,93,123)(H,95,127)(H,96,128)(H,97,129)(H,98,130)(H,99,124)(H,100,126)(H,101,125)(H,102,131)(H,103,134)(H,104,135)(H,105,137)(H,106,132)(H,107,133)(H,108,136)(H,109,138)
InChIKeyZIHYDRAZPSFAJD-UHFFFAOYSA-N
XLogP4.73
TPSA566.91 Ų
H-Bond Donors17
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001895.09
LogP ≤ 54.73
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 25263036) is N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CN(CCCN)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9cc(NC(=O)CCNC(=O)c%10cc(NC(=O)c%11cc(NC(=O)c%12nccn%12C)cn%11C)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is ZIHYDRAZPSFAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H111N31O16/c1-110(28-15-21-92)29-16-23-93-75(123)18-24-96-81(128)65-35-58(47-113(65)4)104-88(135)72-40-62(51-120(72)11)108-89(136)73-39-61(50-121(73)12)107-86(133)70-33-55(44-118(70)9)101-77(125)19-25-97-82(129)66-36-57(46-114(66)5)102-84(131)68-31-53(42-116(68)7)99-76(124)17-14-22-95-80(127)64-34-56(45-112(64)3)103-87(134)71-38-60(49-119(71)10)106-85(132)69-32-54(43-117(69)8)100-78(126)20-26-98-83(130)67-37-59(48-115(67)6)105-90(137)74-41-63(52-122(74)13)109-91(138)79-94-27-30-111(79)2/h27,30-52H,14-26,28-29,92H2,1-13H3,(H,93,123)(H,95,127)(H,96,128)(H,97,129)(H,98,130)(H,99,124)(H,100,126)(H,101,125)(H,102,131)(H,103,134)(H,104,135)(H,105,137)(H,106,132)(H,107,133)(H,108,136)(H,109,138).
What are the key properties of N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1895.09 g/mol, XLogP of 4.73, 43 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[[3-[[5-[[5-[[5-[[4-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[[3-[3-[3-aminopropyl(methyl)amino]propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 25263036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).