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

C126H196N25O21P3 — CID 158026822

IUPAC5-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
SMILESCNCP(=O)(OCC1CN(C)CC(C)O1)N1CC(C)OC(COP(=O)(N(C)C)N2CC(C)OC(COP(=O)(N(C)C)N3CCN(C)CC3)C2)C1.[H]/N=C(\N)NCCCC(CC)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN/C(N)=N/[H])C(=O)CCCCCCC(=O)NCCC(C)=O
InChIInChI=1S/C96H131N17O12.C30H65N8O9P3/c1-3-72(42-26-49-106-93(97)98)89(122)111-79(57-69-36-18-9-19-37-69)85(118)62-75(54-66-30-12-6-13-31-66)83(116)60-73(43-27-50-107-94(99)100)90(123)112-80(58-70-38-20-10-21-39-70)86(119)63-76(55-67-32-14-7-15-33-67)84(117)61-74(44-28-51-108-95(101)102)91(124)113-81(59-71-40-22-11-23-41-71)87(120)64-77(56-68-34-16-8-17-35-68)92(125)110-78(45-29-52-109-96(103)104)82(115)46-24-4-5-25-47-88(121)105-53-48-65(2)114;1-25-15-35(10)18-28(45-25)21-42-48(39,24-31-4)37-16-26(2)46-29(19-37)22-44-50(41,33(7)8)38-17-27(3)47-30(20-38)23-43-49(40,32(5)6)36-13-11-34(9)12-14-36/h6-23,30-41,72-81H,3-5,24-29,42-64H2,1-2H3,(H,105,121)(H,110,125)(H,111,122)(H,112,123)(H,113,124)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109);25-31H,11-24H2,1-10H3
InChIKeyFGRWZWLBACTZLL-UHFFFAOYSA-N
MW2490.03 g/mol
LogP10.23
Rot. Bonds79

About 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

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 (PubChem CID 158026822) has the molecular formula C126H196N25O21P3 and a molecular weight of 2490.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158026822
Molecular FormulaC126H196N25O21P3
Molecular Weight2490.03 g/mol
Exact Mass2488.43
IUPAC Name5-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
SMILESCNCP(=O)(OCC1CN(C)CC(C)O1)N1CC(C)OC(COP(=O)(N(C)C)N2CC(C)OC(COP(=O)(N(C)C)N3CCN(C)CC3)C2)C1.[H]/N=C(\N)NCCCC(CC)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN/C(N)=N/[H])C(=O)CCCCCCC(=O)NCCC(C)=O
InChIInChI=1S/C96H131N17O12.C30H65N8O9P3/c1-3-72(42-26-49-106-93(97)98)89(122)111-79(57-69-36-18-9-19-37-69)85(118)62-75(54-66-30-12-6-13-31-66)83(116)60-73(43-27-50-107-94(99)100)90(123)112-80(58-70-38-20-10-21-39-70)86(119)63-76(55-67-32-14-7-15-33-67)84(117)61-74(44-28-51-108-95(101)102)91(124)113-81(59-71-40-22-11-23-41-71)87(120)64-77(56-68-34-16-8-17-35-68)92(125)110-78(45-29-52-109-96(103)104)82(115)46-24-4-5-25-47-88(121)105-53-48-65(2)114;1-25-15-35(10)18-28(45-25)21-42-48(39,24-31-4)37-16-26(2)46-29(19-37)22-44-50(41,33(7)8)38-17-27(3)47-30(20-38)23-43-49(40,32(5)6)36-13-11-34(9)12-14-36/h6-23,30-41,72-81H,3-5,24-29,42-64H2,1-2H3,(H,105,121)(H,110,125)(H,111,122)(H,112,123)(H,113,124)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109);25-31H,11-24H2,1-10H3
InChIKeyFGRWZWLBACTZLL-UHFFFAOYSA-N
XLogP10.23
TPSA653.89 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds79
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002490.03
LogP ≤ 510.23
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

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 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 with MolForge

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Related Compounds

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)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]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 161436353
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-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
potassium;12-(diaminomethylideneamino)-9-[[8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-[[8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-[[8-(diaminomethylideneamino)-5-[[5-(diaminomethylideneamino)-2-[[8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]pentanoyl]amino]-4-oxooctanoyl]amino]pentanoyl]amino]-4-oxooctanoyl]amino]pentanoyl]amino]-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;hydride;2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[[5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2,5-bis[3-(diaminomethylideneamino)propyl]-4,7-dioxooctanoyl]amino]-2,5-bis[3-(diaminomethylideneamino)propyl]-4,7-dioxooctanoyl]amino]-2,5-bis[3-(diaminomethylideneamino)propyl]-4,7-dioxooctanoyl]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;methane
CID 165108593
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
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
5-[[2-benzyl-5-[[2-[[2-benzyl-5-[[2-[[2-benzyl-8-carbamimidamido-5-(methylamino)-4-oxooctanoyl]amino]-3-phenylpropanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-3-phenylpropanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-N-(11-methyl-6,10-dioxododecyl)-4-oxo-6-phenylhexanamide
CID 157173560
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
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
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
(2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid
CID 157194716
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCP(=O)(OCC1CN(C)CC(C)O1)N1CC(C)OC(COP(=O)(N(C)C)N2CC(C)OC(COP(=O)(N(C)C)N3CCN(C)CC3)C2)C1.[H]/N=C(\N)NCCCC(CC)C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN/C(N)=N/[H])C(=O)CCCCCCC(=O)NCCC(C)=O.
What is the InChIKey of 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?
The InChIKey is FGRWZWLBACTZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H131N17O12.C30H65N8O9P3/c1-3-72(42-26-49-106-93(97)98)89(122)111-79(57-69-36-18-9-19-37-69)85(118)62-75(54-66-30-12-6-13-31-66)83(116)60-73(43-27-50-107-94(99)100)90(123)112-80(58-70-38-20-10-21-39-70)86(119)63-76(55-67-32-14-7-15-33-67)84(117)61-74(44-28-51-108-95(101)102)91(124)113-81(59-71-40-22-11-23-41-71)87(120)64-77(56-68-34-16-8-17-35-68)92(125)110-78(45-29-52-109-96(103)104)82(115)46-24-4-5-25-47-88(121)105-53-48-65(2)114;1-25-15-35(10)18-28(45-25)21-42-48(39,24-31-4)37-16-26(2)46-29(19-37)22-44-50(41,33(7)8)38-17-27(3)47-30(20-38)23-43-49(40,32(5)6)36-13-11-34(9)12-14-36/h6-23,30-41,72-81H,3-5,24-29,42-64H2,1-2H3,(H,105,121)(H,110,125)(H,111,122)(H,112,123)(H,113,124)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109);25-31H,11-24H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 2490.03 g/mol, XLogP of 10.23, 79 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158026822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).