4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate

C165H208Cl3N19O16 — CID 163858641

IUPAC4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate
SMILESC.C.CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(CC3=NC=CC3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCN(Cc3ccc(C(=O)CCCOCCOCCN(Cc4ccc(C(=O)OC)cc4)C(=O)C4(c5ccc(Cl)cc5)CCCCC4)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1.CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(CC3=NC=CC3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCN(Cc3ccc(C(=O)O)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1
InChIInChI=1S/C96H118Cl2N10O10.C67H82ClN9O6.2CH4/c1-4-6-10-26-86(109)63-82-22-18-23-84(102-82)69-106(71-90-100-51-52-101-90)65-75-60-74(64-105(68-83-25-20-50-99-83)70-85-24-19-28-89(103-85)104-91(111)29-11-7-5-2)61-87(62-75)118-56-17-16-53-107(93(113)95(46-12-8-13-47-95)78-38-42-80(97)43-39-78)66-72-30-34-76(35-31-72)88(110)27-21-55-116-58-59-117-57-54-108(67-73-32-36-77(37-33-73)92(112)115-3)94(114)96(48-14-9-15-49-96)79-40-44-81(98)45-41-79;1-3-5-8-21-60(78)42-56-17-14-18-58(72-56)47-76(49-63-70-35-36-71-63)44-52-39-51(43-75(46-57-20-16-34-69-57)48-59-19-15-22-62(73-59)74-64(79)23-9-6-4-2)40-61(41-52)83-38-13-12-37-77(45-50-24-26-53(27-25-50)65(80)81)66(82)67(32-10-7-11-33-67)54-28-30-55(68)31-29-54;;/h18-20,22-24,28,30-45,50-52,60-62H,4-17,21,25-27,29,46-49,53-59,63-71H2,1-3H3,(H,100,101)(H,103,104,111);14-19,22,24-31,34-36,39-41H,3-13,20-21,23,32-33,37-38,42-49H2,1-2H3,(H,70,71)(H,80,81)(H,73,74,79);2*1H4
InChIKeyPAOXHQBLKGXDEH-UHFFFAOYSA-N
MW2819.95 g/mol
LogP33.77
Rot. Bonds83

About 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate

4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate (PubChem CID 163858641) has the molecular formula C165H208Cl3N19O16 and a molecular weight of 2819.95 g/mol. Its IUPAC name is 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Name4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate
PubChem CID163858641
Molecular FormulaC165H208Cl3N19O16
Molecular Weight2819.95 g/mol
Exact Mass2816.51
IUPAC Name4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate
SMILESC.C.CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(CC3=NC=CC3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCN(Cc3ccc(C(=O)CCCOCCOCCN(Cc4ccc(C(=O)OC)cc4)C(=O)C4(c5ccc(Cl)cc5)CCCCC4)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1.CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(CC3=NC=CC3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCN(Cc3ccc(C(=O)O)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1
InChIInChI=1S/C96H118Cl2N10O10.C67H82ClN9O6.2CH4/c1-4-6-10-26-86(109)63-82-22-18-23-84(102-82)69-106(71-90-100-51-52-101-90)65-75-60-74(64-105(68-83-25-20-50-99-83)70-85-24-19-28-89(103-85)104-91(111)29-11-7-5-2)61-87(62-75)118-56-17-16-53-107(93(113)95(46-12-8-13-47-95)78-38-42-80(97)43-39-78)66-72-30-34-76(35-31-72)88(110)27-21-55-116-58-59-117-57-54-108(67-73-32-36-77(37-33-73)92(112)115-3)94(114)96(48-14-9-15-49-96)79-40-44-81(98)45-41-79;1-3-5-8-21-60(78)42-56-17-14-18-58(72-56)47-76(49-63-70-35-36-71-63)44-52-39-51(43-75(46-57-20-16-34-69-57)48-59-19-15-22-62(73-59)74-64(79)23-9-6-4-2)40-61(41-52)83-38-13-12-37-77(45-50-24-26-53(27-25-50)65(80)81)66(82)67(32-10-7-11-33-67)54-28-30-55(68)31-29-54;;/h18-20,22-24,28,30-45,50-52,60-62H,4-17,21,25-27,29,46-49,53-59,63-71H2,1-3H3,(H,100,101)(H,103,104,111);14-19,22,24-31,34-36,39-41H,3-13,20-21,23,32-33,37-38,42-49H2,1-2H3,(H,70,71)(H,80,81)(H,73,74,79);2*1H4
InChIKeyPAOXHQBLKGXDEH-UHFFFAOYSA-N
XLogP33.77
TPSA417.46 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds83
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002819.95
LogP ≤ 533.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2R,3R,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2R)-2-[3-[4-[[2-[2-[2-[[4-[[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]sulfanylpropanoyl-methylamino]propanoate
CID 163545138
methyl 4-[[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-5-[[[6-(2-oxoheptyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]methyl]benzoate
CID 163595303
N-[6-[2-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-5-[[benzyl-[[6-(hexanoylamino)-2-pyridinyl]methyl]amino]methyl]phenyl]methyl]-3-pyridin-2-ylpropyl]-2-pyridinyl]hexanamide
CID 162510041
N-[6-[[[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-4-yl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-2-pyridinyl]hexanamide;tert-butyl N-[2-[2-[2-[[4,7-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1,3-benzothiazol-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 163758919
3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl(3H-pyrrol-2-ylmethyl)amino]methyl]phenyl]methyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 58345796
1-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)cyclobutane-1-carboxamide
CID 77091794
[(2S,5R,16E,18E,20S,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2R)-2-[3-[[3-[4-[3,5-bis[[[6-(hexanoylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]disulfanyl]propanoyl-methylamino]propanoate
CID 162509961
(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate;methane
CID 144964400
methyl 4-chloro-3-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]benzoate
CID 55338524
1-[4-[2-(3-chlorophenyl)ethoxy]phenyl]hexan-1-one
CID 90996383
N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide
CID 162509957
(10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 123687566

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate?
The IUPAC name of 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate (CID 163858641) is 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate.
What is the SMILES notation for 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate?
The canonical SMILES for 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate is C.C.CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(CC3=NC=CC3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCN(Cc3ccc(C(=O)CCCOCCOCCN(Cc4ccc(C(=O)OC)cc4)C(=O)C4(c5ccc(Cl)cc5)CCCCC4)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1.CCCCCC(=O)Cc1cccc(CN(Cc2cc(CN(CC3=NC=CC3)Cc3cccc(NC(=O)CCCCC)n3)cc(OCCCCN(Cc3ccc(C(=O)O)cc3)C(=O)C3(c4ccc(Cl)cc4)CCCCC3)c2)Cc2ncc[nH]2)n1.
What is the InChIKey of 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate?
The InChIKey is PAOXHQBLKGXDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H118Cl2N10O10.C67H82ClN9O6.2CH4/c1-4-6-10-26-86(109)63-82-22-18-23-84(102-82)69-106(71-90-100-51-52-101-90)65-75-60-74(64-105(68-83-25-20-50-99-83)70-85-24-19-28-89(103-85)104-91(111)29-11-7-5-2)61-87(62-75)118-56-17-16-53-107(93(113)95(46-12-8-13-47-95)78-38-42-80(97)43-39-78)66-72-30-34-76(35-31-72)88(110)27-21-55-116-58-59-117-57-54-108(67-73-32-36-77(37-33-73)92(112)115-3)94(114)96(48-14-9-15-49-96)79-40-44-81(98)45-41-79;1-3-5-8-21-60(78)42-56-17-14-18-58(72-56)47-76(49-63-70-35-36-71-63)44-52-39-51(43-75(46-57-20-16-34-69-57)48-59-19-15-22-62(73-59)74-64(79)23-9-6-4-2)40-61(41-52)83-38-13-12-37-77(45-50-24-26-53(27-25-50)65(80)81)66(82)67(32-10-7-11-33-67)54-28-30-55(68)31-29-54;;/h18-20,22-24,28,30-45,50-52,60-62H,4-17,21,25-27,29,46-49,53-59,63-71H2,1-3H3,(H,100,101)(H,103,104,111);14-19,22,24-31,34-36,39-41H,3-13,20-21,23,32-33,37-38,42-49H2,1-2H3,(H,70,71)(H,80,81)(H,73,74,79);2*1H4.
What are the key properties of 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate?
4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate has a molecular weight of 2819.95 g/mol, XLogP of 33.77, 83 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]benzoic acid;methane;methyl 4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[2-[2-[4-[4-[[[1-(4-chlorophenyl)cyclohexanecarbonyl]-[4-[3-[[[6-(hexanoylamino)-2-pyridinyl]methyl-(3H-pyrrol-2-ylmethyl)amino]methyl]-5-[[1H-imidazol-2-ylmethyl-[[6-(2-oxoheptyl)-2-pyridinyl]methyl]amino]methyl]phenoxy]butyl]amino]methyl]phenyl]-4-oxobutoxy]ethoxy]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 163858641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).