(2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide

C80H134N42O10 — CID 177430792

IUPAC(2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide
SMILES[H]/N=C(\N)NCCCC[C@H](N/C(N)=N/[H])C(=O)NCCCn1cc(COCCN(CCOCc2cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn2)c2ccc(C3=C(O)C(c4ccc(N(CCOCc5cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn5)CCOCc5cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn5)cc4)C3=O)cc2)nn1
InChIInChI=1S/C80H134N42O10/c81-73(82)101-25-5-1-13-61(105-77(89)90)69(125)97-29-9-33-119-45-55(109-113-119)49-129-41-37-117(38-42-130-50-56-46-120(114-110-56)34-10-30-98-70(126)62(106-78(91)92)14-2-6-26-102-74(83)84)59-21-17-53(18-22-59)65-67(123)66(68(65)124)54-19-23-60(24-20-54)118(39-43-131-51-57-47-121(115-111-57)35-11-31-99-71(127)63(107-79(93)94)15-3-7-27-103-75(85)86)40-44-132-52-58-48-122(116-112-58)36-12-32-100-72(128)64(108-80(95)96)16-4-8-28-104-76(87)88/h17-24,45-48,61-65,123H,1-16,25-44,49-52H2,(H,97,125)(H,98,126)(H,99,127)(H,100,128)(H4,81,82,101)(H4,83,84,102)(H4,85,86,103)(H4,87,88,104)(H4,89,90,105)(H4,91,92,106)(H4,93,94,107)(H4,95,96,108)/t61-,62-,63-,64-,65?/m0/s1
InChIKeyIZUCAVHONVHAEO-JQISXPMISA-N
MW1844.24 g/mol
LogP-3.79
Rot. Bonds68

About (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide

(2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide (PubChem CID 177430792) has the molecular formula C80H134N42O10 and a molecular weight of 1844.24 g/mol. Its IUPAC name is (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide.

Molecular Properties

Compound Name(2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide
PubChem CID177430792
Molecular FormulaC80H134N42O10
Molecular Weight1844.24 g/mol
Exact Mass1843.13
IUPAC Name(2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide
SMILES[H]/N=C(\N)NCCCC[C@H](N/C(N)=N/[H])C(=O)NCCCn1cc(COCCN(CCOCc2cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn2)c2ccc(C3=C(O)C(c4ccc(N(CCOCc5cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn5)CCOCc5cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn5)cc4)C3=O)cc2)nn1
InChIInChI=1S/C80H134N42O10/c81-73(82)101-25-5-1-13-61(105-77(89)90)69(125)97-29-9-33-119-45-55(109-113-119)49-129-41-37-117(38-42-130-50-56-46-120(114-110-56)34-10-30-98-70(126)62(106-78(91)92)14-2-6-26-102-74(83)84)59-21-17-53(18-22-59)65-67(123)66(68(65)124)54-19-23-60(24-20-54)118(39-43-131-51-57-47-121(115-111-57)35-11-31-99-71(127)63(107-79(93)94)15-3-7-27-103-75(85)86)40-44-132-52-58-48-122(116-112-58)36-12-32-100-72(128)64(108-80(95)96)16-4-8-28-104-76(87)88/h17-24,45-48,61-65,123H,1-16,25-44,49-52H2,(H,97,125)(H,98,126)(H,99,127)(H,100,128)(H4,81,82,101)(H4,83,84,102)(H4,85,86,103)(H4,87,88,104)(H4,89,90,105)(H4,91,92,106)(H4,93,94,107)(H4,95,96,108)/t61-,62-,63-,64-,65?/m0/s1
InChIKeyIZUCAVHONVHAEO-JQISXPMISA-N
XLogP-3.79
TPSA815.14 Ų
H-Bond Donors29
H-Bond Acceptors32
Rotatable Bonds68
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.24
LogP ≤ 5-3.79
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide with MolForge

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Related Compounds

2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine
CID 102453926
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[4-(phenoxymethyl)triazol-1-yl]hexanamide
CID 162653407
(2S)-6-[4-[[3-[[1-[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide
CID 162665948
(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 177491808
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2R)-6-[3-[2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]-2-[[(2R)-6-[3-[2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]-2-[4-[3-[2-[2-[4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 164575007
ditert-butyl (2S)-2-[[(2S)-6-[4-[[8-[[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctoxy]methyl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146234116
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
CID 118287365
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
CID 122551402
2-[2-[1-[[(2S)-1-[[1-[[2-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[1-[[(2S)-1-[[(3S)-1-amino-6-carbamimidamido-2-oxohexan-3-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]hydrazinyl]butanedioic acid;4-[1-(2-fluoroethyl)triazol-4-yl]butan-2-one
CID 158535891
(1-butyltriazol-4-yl)methyl 5-[2-(2-methoxyethoxy)ethylamino]-4-methyl-5-oxopentanoate
CID 162217817

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide?
The IUPAC name of (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide (CID 177430792) is (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide.
What is the SMILES notation for (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide?
The canonical SMILES for (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide is [H]/N=C(\N)NCCCC[C@H](N/C(N)=N/[H])C(=O)NCCCn1cc(COCCN(CCOCc2cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn2)c2ccc(C3=C(O)C(c4ccc(N(CCOCc5cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn5)CCOCc5cn(CCCNC(=O)[C@H](CCCCN/C(N)=N/[H])N/C(N)=N/[H])nn5)cc4)C3=O)cc2)nn1.
What is the InChIKey of (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide?
The InChIKey is IZUCAVHONVHAEO-JQISXPMISA-N. The full InChI is InChI=1S/C80H134N42O10/c81-73(82)101-25-5-1-13-61(105-77(89)90)69(125)97-29-9-33-119-45-55(109-113-119)49-129-41-37-117(38-42-130-50-56-46-120(114-110-56)34-10-30-98-70(126)62(106-78(91)92)14-2-6-26-102-74(83)84)59-21-17-53(18-22-59)65-67(123)66(68(65)124)54-19-23-60(24-20-54)118(39-43-131-51-57-47-121(115-111-57)35-11-31-99-71(127)63(107-79(93)94)15-3-7-27-103-75(85)86)40-44-132-52-58-48-122(116-112-58)36-12-32-100-72(128)64(108-80(95)96)16-4-8-28-104-76(87)88/h17-24,45-48,61-65,123H,1-16,25-44,49-52H2,(H,97,125)(H,98,126)(H,99,127)(H,100,128)(H4,81,82,101)(H4,83,84,102)(H4,85,86,103)(H4,87,88,104)(H4,89,90,105)(H4,91,92,106)(H4,93,94,107)(H4,95,96,108)/t61-,62-,63-,64-,65?/m0/s1.
What are the key properties of (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide?
(2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide has a molecular weight of 1844.24 g/mol, XLogP of -3.79, 68 rotatable bonds, 29 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide is sourced from PubChem (CID 177430792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).