(2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid

C62H80N22O11 — CID 102293632

IUPAC(2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid
SMILESCN(CCCN)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(N=C(O)[C@@H](CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)/N=C(\O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C62H80N22O11/c1-62(2,3)95-61(94)73-42(15-18-66-54(87)44-24-37(30-79(44)7)68-56(89)46-25-38(31-81(46)9)69-57(90)47-27-40(33-82(47)10)71-59(92)50-64-19-22-77(50)5)52(85)75-49-35-84(12)51(74-49)60(93)72-41-28-48(83(11)34-41)58(91)70-39-26-45(80(8)32-39)55(88)67-36-23-43(78(6)29-36)53(86)65-17-14-21-76(4)20-13-16-63/h19,22-35,42H,13-18,20-21,63H2,1-12H3,(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,75,85)/t42-/m1/s1
InChIKeyIBTUTTXKQWRVOC-HUESYALOSA-N
MW1309.46 g/mol
LogP4.60
Rot. Bonds27

About (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid

(2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid (PubChem CID 102293632) has the molecular formula C62H80N22O11 and a molecular weight of 1309.46 g/mol. Its IUPAC name is (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid.

Molecular Properties

Compound Name(2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid
PubChem CID102293632
Molecular FormulaC62H80N22O11
Molecular Weight1309.46 g/mol
Exact Mass1308.64
IUPAC Name(2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid
SMILESCN(CCCN)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(N=C(O)[C@@H](CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)/N=C(\O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C62H80N22O11/c1-62(2,3)95-61(94)73-42(15-18-66-54(87)44-24-37(30-79(44)7)68-56(89)46-25-38(31-81(46)9)69-57(90)47-27-40(33-82(47)10)71-59(92)50-64-19-22-77(50)5)52(85)75-49-35-84(12)51(74-49)60(93)72-41-28-48(83(11)34-41)58(91)70-39-26-45(80(8)32-39)55(88)67-36-23-43(78(6)29-36)53(86)65-17-14-21-76(4)20-13-16-63/h19,22-35,42H,13-18,20-21,63H2,1-12H3,(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,75,85)/t42-/m1/s1
InChIKeyIBTUTTXKQWRVOC-HUESYALOSA-N
XLogP4.60
TPSA401.69 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.46
LogP ≤ 54.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid with MolForge

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Related Compounds

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
N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 11434095
tert-butyl N-[3-[methyl-[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutyl]amino]propyl]carbamate
CID 167441313
[(2S)-1-[[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-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]azanium
CID 101455638
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-[[(3S)-4-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-fluoro-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 45272781
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-[3-[[2-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
CID 101132888
N-[2-[[4-[[5-[[5-[[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-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]-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 177425627
4-[[(3R)-3-amino-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-N-[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 45273737
CID 11332180
CID 11332180

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid?
The IUPAC name of (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid (CID 102293632) is (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid.
What is the SMILES notation for (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid?
The canonical SMILES for (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid is CN(CCCN)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(N=C(O)[C@@H](CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)/N=C(\O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid?
The InChIKey is IBTUTTXKQWRVOC-HUESYALOSA-N. The full InChI is InChI=1S/C62H80N22O11/c1-62(2,3)95-61(94)73-42(15-18-66-54(87)44-24-37(30-79(44)7)68-56(89)46-25-38(31-81(46)9)69-57(90)47-27-40(33-82(47)10)71-59(92)50-64-19-22-77(50)5)52(85)75-49-35-84(12)51(74-49)60(93)72-41-28-48(83(11)34-41)58(91)70-39-26-45(80(8)32-39)55(88)67-36-23-43(78(6)29-36)53(86)65-17-14-21-76(4)20-13-16-63/h19,22-35,42H,13-18,20-21,63H2,1-12H3,(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,75,85)/t42-/m1/s1.
What are the key properties of (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid?
(2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid has a molecular weight of 1309.46 g/mol, XLogP of 4.60, 27 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[[5-[[5-[[5-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]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]butanimidic acid is sourced from PubChem (CID 102293632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).