2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide

C65H113N16O14P3 — CID 162200114

IUPAC2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
SMILESCCC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)CCC(=O)N1CCN(P(=O)(OCC2CN(P(=O)(OCC3CN(P(=O)(CNC)OCC4CN(C)CC(C)O4)CC(C)O3)N(C)C)CC(C)O2)N(C)C)CC1
InChIInChI=1S/C65H113N16O14P3/c1-11-52(24-18-28-71-64(66)67)62(85)74-58(35-51-22-16-13-17-23-51)60(83)36-53(34-50-20-14-12-15-21-50)63(86)73-57(25-19-29-72-65(68)69)59(82)26-27-61(84)78-30-32-79(33-31-78)97(88,75(6)7)91-45-56-42-81(39-49(4)95-56)98(89,76(8)9)92-44-55-41-80(38-48(3)94-55)96(87,46-70-5)90-43-54-40-77(10)37-47(2)93-54/h12-17,20-23,47-49,52-58,70H,11,18-19,24-46H2,1-10H3,(H,73,86)(H,74,85)(H4,66,67,71)(H4,68,69,72)
InChIKeyCXGPLALCXWQSCE-UHFFFAOYSA-N
MW1435.64 g/mol
LogP3.30
Rot. Bonds40

About 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide

2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide (PubChem CID 162200114) has the molecular formula C65H113N16O14P3 and a molecular weight of 1435.64 g/mol. Its IUPAC name is 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
PubChem CID162200114
Molecular FormulaC65H113N16O14P3
Molecular Weight1435.64 g/mol
Exact Mass1434.78
IUPAC Name2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
SMILESCCC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)CCC(=O)N1CCN(P(=O)(OCC2CN(P(=O)(OCC3CN(P(=O)(CNC)OCC4CN(C)CC(C)O4)CC(C)O3)N(C)C)CC(C)O2)N(C)C)CC1
InChIInChI=1S/C65H113N16O14P3/c1-11-52(24-18-28-71-64(66)67)62(85)74-58(35-51-22-16-13-17-23-51)60(83)36-53(34-50-20-14-12-15-21-50)63(86)73-57(25-19-29-72-65(68)69)59(82)26-27-61(84)78-30-32-79(33-31-78)97(88,75(6)7)91-45-56-42-81(39-49(4)95-56)98(89,76(8)9)92-44-55-41-80(38-48(3)94-55)96(87,46-70-5)90-43-54-40-77(10)37-47(2)93-54/h12-17,20-23,47-49,52-58,70H,11,18-19,24-46H2,1-10H3,(H,73,86)(H,74,85)(H4,66,67,71)(H4,68,69,72)
InChIKeyCXGPLALCXWQSCE-UHFFFAOYSA-N
XLogP3.30
TPSA379.51 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.64
LogP ≤ 53.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide with MolForge

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Related Compounds

5-benzyl-N-[5-benzyl-8-[[5-benzyl-6-[[1-carbamimidamido-5,12-dioxo-12-(3-oxobutylamino)dodecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-11-carbamimidamido-3,6-dioxo-1-phenylundecan-2-yl]-8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2-(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanamide;1-[[2-[[dimethylamino-[2-[[dimethylamino-(4-methylpiperazin-1-yl)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-[(4,6-dimethylmorpholin-2-yl)methoxy]phosphoryl]-N-methylmethanamine
CID 158026822
azane;bis(diiodovanadium);2-[8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-4-(methylamino)-5,8-dioxooctyl]guanidine;2-hydroxyethyl 4-[[4-[[4-[[4-[2-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane
CID 159917041
N-[8-[4-[[4-[[4-[(4-acetyl-6-methylmorpholin-2-yl)methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazin-1-yl]-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]acetamide
CID 164962104
12-carbamimidamido-9-[[8-carbamimidamido-5-[[5-carbamimidamido-2-[[8-carbamimidamido-5-[[5-carbamimidamido-2-[[8-carbamimidamido-5-[[5-carbamimidamido-2-[[8-carbamimidamido-2-[(4-hydroxyphenyl)methyl]-5-(methylamino)-4-oxooctanoyl]amino]pentanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoyl]amino]pentanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoyl]amino]pentanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoyl]amino]-N-[3-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-3-oxopropyl]-8-oxododecanamide;diiodovanadium;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-9-(4-hydroxyphenyl)-4,7-dioxononanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-9-(4-hydroxyphenyl)-4,7-dioxononanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-9-(4-hydroxyphenyl)-4,7-dioxononanoyl]amino]-2-(3-carbamimidamidopropyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane;hydroiodide
CID 164948921
2-hydroxyethyl 4-[[4-[[4-[[4-[10-[[5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
CID 159827648
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[2-[[(2R,5S)-5-[[(2R,5R)-5-[[(2R,5S)-5-acetamido-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]octanoyl]amino]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]acetyl]-6-methyloxan-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
CID 160958024
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[[(2S,6S)-4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate;methane
CID 159472683
2-benzyl-8-(diaminomethylideneamino)-N-[5-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6-dioxo-1-phenyloctan-2-yl]-5-(methylamino)-4-oxooctanamide;5-(diaminomethylideneamino)-N-[8-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9-dioxoundecyl]-2-ethylpentanamide;2-[6-methyl-5-oxo-4-(2-oxopropyl)heptyl]guanidine
CID 160735647
(2R,5S)-5-[[(2R,5S)-5-[[(2S)-5-amino-2-methyl-5-oxopentanoyl]amino]-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoic acid
CID 147909065
(3S,6S,7S)-6-[[(2S,5S,6S)-5-carbamoyl-6-methyl-3-oxo-1-phenyloctan-2-yl]carbamoyl]-3-[[(2R,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-5-(methylamino)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]-7-methyl-4-oxononanoic acid
CID 58070963
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247172
(2R,5S)-9-amino-5-[[(2R,5R)-5-amino-8-(diaminomethylideneamino)-2-[(4-ethoxy-2,6-dimethylphenyl)methyl]-4-oxooctanoyl]amino]-2-benzyl-4-oxononanamide
CID 163682613

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?
The IUPAC name of 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide (CID 162200114) is 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide.
What is the SMILES notation for 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?
The canonical SMILES for 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide is CCC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)CCC(=O)N1CCN(P(=O)(OCC2CN(P(=O)(OCC3CN(P(=O)(CNC)OCC4CN(C)CC(C)O4)CC(C)O3)N(C)C)CC(C)O2)N(C)C)CC1.
What is the InChIKey of 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?
The InChIKey is CXGPLALCXWQSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H113N16O14P3/c1-11-52(24-18-28-71-64(66)67)62(85)74-58(35-51-22-16-13-17-23-51)60(83)36-53(34-50-20-14-12-15-21-50)63(86)73-57(25-19-29-72-65(68)69)59(82)26-27-61(84)78-30-32-79(33-31-78)97(88,75(6)7)91-45-56-42-81(39-49(4)95-56)98(89,76(8)9)92-44-55-41-80(38-48(3)94-55)96(87,46-70-5)90-43-54-40-77(10)37-47(2)93-54/h12-17,20-23,47-49,52-58,70H,11,18-19,24-46H2,1-10H3,(H,73,86)(H,74,85)(H4,66,67,71)(H4,68,69,72).
What are the key properties of 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide?
2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide has a molecular weight of 1435.64 g/mol, XLogP of 3.30, 40 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[1-(diaminomethylideneamino)-8-[4-[dimethylamino-[[4-[dimethylamino-[[4-[(4,6-dimethylmorpholin-2-yl)methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]-6-methylmorpholin-2-yl]methoxy]phosphoryl]piperazin-1-yl]-5,8-dioxooctan-4-yl]-5-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 162200114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).