(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)

C248H339ClN16O41 — CID 159767013

IUPAC(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)
SMILESCCCCCCc1ccc(C(=O)O)c(C)c1.CCCCCCc1ccc(CC(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCCCCc1ccc(CC(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCC)c(C)c1.CCCCCCc1ccc(CC(=O)OCc2ccccc2)c(C)c1.CCCCCCc1ccc(CC(=O)Oc2ccccc2)c(C)c1.CCCCCCc1ccc(CC(=O)Oc2ccccc2)c(C)c1.CCCCCCc1ccc(N)c(C)c1.CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@@H](N)CCNC(=O)OC(C)(C)C.CO.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C58H82N4O12.C49H66N6O7.C42H61N5O11.C22H28O2.2C21H26O2.C14H20O2.C13H21N.C7H5ClO2.CH4O/c1-13-15-16-17-18-39-19-21-41(37(3)30-39)34-44(63)35-43(25-26-59-55(68)73-57(5,6)7)53(66)62(11)51-42-22-24-50(71-28-14-2)46(36-42)45-32-40(20-23-49(45)72-29-27-60-56(69)74-58(8,9)10)33-47(54(67)70-12)61-52(65)38(4)31-48(51)64;1-5-6-7-8-10-34-12-14-36(32(2)25-34)29-39(56)30-38(18-20-51)49(60)55(4)47-37-15-17-46(62-24-22-53)41(31-37)40-27-35(13-16-45(40)61-23-21-52)28-42(43(57)11-9-19-50)54-48(59)33(3)26-44(47)58;1-11-19-55-34-15-13-27-24-29(34)28-22-26(12-14-33(28)56-20-18-45-40(53)58-42(6,7)8)23-31(38(51)54-10)46-36(49)25(2)21-32(48)35(27)47(9)37(50)30(43)16-17-44-39(52)57-41(3,4)5;1-3-4-5-7-10-19-13-14-21(18(2)15-19)16-22(23)24-17-20-11-8-6-9-12-20;2*1-3-4-5-7-10-18-13-14-19(17(2)15-18)16-21(22)23-20-11-8-6-9-12-20;1-3-4-5-6-7-12-8-9-13(14(15)16)11(2)10-12;1-3-4-5-6-7-12-8-9-13(14)11(2)10-12;8-7(9)10-6-4-2-1-3-5-6;1-2/h19-24,30,32,36,38,43,47,51H,13-18,25-29,31,33-35H2,1-12H3,(H,59,68)(H,60,69)(H,61,65);12-17,25,27,31,33,38,42,47H,5-11,18,20-24,26,28-30,51-53H2,1-4H3,(H,54,59);12-15,22,24-25,30-31,35H,11,16-21,23,43H2,1-10H3,(H,44,52)(H,45,53)(H,46,49);6,8-9,11-15H,3-5,7,10,16-17H2,1-2H3;2*6,8-9,11-15H,3-5,7,10,16H2,1-2H3;8-10H,3-7H2,1-2H3,(H,15,16);8-10H,3-7,14H2,1-2H3;1-5H;2H,1H3/t38-,43-,47+,51+;33-,38-,42+,47+;25-,30+,31+,35+;;;;;;;/m111......./s1
InChIKeyNFQBLNVQBIJVGN-NLJLGQHNSA-N
MW4235.96 g/mol
LogP45.24
Rot. Bonds94

About (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate) (PubChem CID 159767013) has the molecular formula C248H339ClN16O41 and a molecular weight of 4235.96 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate).

Molecular Properties

Compound Name(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)
PubChem CID159767013
Molecular FormulaC248H339ClN16O41
Molecular Weight4235.96 g/mol
Exact Mass4232.46
IUPAC Name(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)
SMILESCCCCCCc1ccc(C(=O)O)c(C)c1.CCCCCCc1ccc(CC(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCCCCc1ccc(CC(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCC)c(C)c1.CCCCCCc1ccc(CC(=O)OCc2ccccc2)c(C)c1.CCCCCCc1ccc(CC(=O)Oc2ccccc2)c(C)c1.CCCCCCc1ccc(CC(=O)Oc2ccccc2)c(C)c1.CCCCCCc1ccc(N)c(C)c1.CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@@H](N)CCNC(=O)OC(C)(C)C.CO.O=C(Cl)Oc1ccccc1
InChIInChI=1S/C58H82N4O12.C49H66N6O7.C42H61N5O11.C22H28O2.2C21H26O2.C14H20O2.C13H21N.C7H5ClO2.CH4O/c1-13-15-16-17-18-39-19-21-41(37(3)30-39)34-44(63)35-43(25-26-59-55(68)73-57(5,6)7)53(66)62(11)51-42-22-24-50(71-28-14-2)46(36-42)45-32-40(20-23-49(45)72-29-27-60-56(69)74-58(8,9)10)33-47(54(67)70-12)61-52(65)38(4)31-48(51)64;1-5-6-7-8-10-34-12-14-36(32(2)25-34)29-39(56)30-38(18-20-51)49(60)55(4)47-37-15-17-46(62-24-22-53)41(31-37)40-27-35(13-16-45(40)61-23-21-52)28-42(43(57)11-9-19-50)54-48(59)33(3)26-44(47)58;1-11-19-55-34-15-13-27-24-29(34)28-22-26(12-14-33(28)56-20-18-45-40(53)58-42(6,7)8)23-31(38(51)54-10)46-36(49)25(2)21-32(48)35(27)47(9)37(50)30(43)16-17-44-39(52)57-41(3,4)5;1-3-4-5-7-10-19-13-14-21(18(2)15-19)16-22(23)24-17-20-11-8-6-9-12-20;2*1-3-4-5-7-10-18-13-14-19(17(2)15-18)16-21(22)23-20-11-8-6-9-12-20;1-3-4-5-6-7-12-8-9-13(14(15)16)11(2)10-12;1-3-4-5-6-7-12-8-9-13(14)11(2)10-12;8-7(9)10-6-4-2-1-3-5-6;1-2/h19-24,30,32,36,38,43,47,51H,13-18,25-29,31,33-35H2,1-12H3,(H,59,68)(H,60,69)(H,61,65);12-17,25,27,31,33,38,42,47H,5-11,18,20-24,26,28-30,51-53H2,1-4H3,(H,54,59);12-15,22,24-25,30-31,35H,11,16-21,23,43H2,1-10H3,(H,44,52)(H,45,53)(H,46,49);6,8-9,11-15H,3-5,7,10,16-17H2,1-2H3;2*6,8-9,11-15H,3-5,7,10,16H2,1-2H3;8-10H,3-7H2,1-2H3,(H,15,16);8-10H,3-7,14H2,1-2H3;1-5H;2H,1H3/t38-,43-,47+,51+;33-,38-,42+,47+;25-,30+,31+,35+;;;;;;;/m111......./s1
InChIKeyNFQBLNVQBIJVGN-NLJLGQHNSA-N
XLogP45.24
TPSA828.57 Ų
H-Bond Donors14
H-Bond Acceptors46
Rotatable Bonds94
Heavy Atoms306
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004235.96
LogP ≤ 545.24
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1046

Analyze (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)?
The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate) (CID 159767013) is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate).
What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)?
The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate) is CCCCCCc1ccc(C(=O)O)c(C)c1.CCCCCCc1ccc(CC(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCCCCc1ccc(CC(=O)C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCC)c(C)c1.CCCCCCc1ccc(CC(=O)OCc2ccccc2)c(C)c1.CCCCCCc1ccc(CC(=O)Oc2ccccc2)c(C)c1.CCCCCCc1ccc(CC(=O)Oc2ccccc2)c(C)c1.CCCCCCc1ccc(N)c(C)c1.CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@@H](N)CCNC(=O)OC(C)(C)C.CO.O=C(Cl)Oc1ccccc1.
What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)?
The InChIKey is NFQBLNVQBIJVGN-NLJLGQHNSA-N. The full InChI is InChI=1S/C58H82N4O12.C49H66N6O7.C42H61N5O11.C22H28O2.2C21H26O2.C14H20O2.C13H21N.C7H5ClO2.CH4O/c1-13-15-16-17-18-39-19-21-41(37(3)30-39)34-44(63)35-43(25-26-59-55(68)73-57(5,6)7)53(66)62(11)51-42-22-24-50(71-28-14-2)46(36-42)45-32-40(20-23-49(45)72-29-27-60-56(69)74-58(8,9)10)33-47(54(67)70-12)61-52(65)38(4)31-48(51)64;1-5-6-7-8-10-34-12-14-36(32(2)25-34)29-39(56)30-38(18-20-51)49(60)55(4)47-37-15-17-46(62-24-22-53)41(31-37)40-27-35(13-16-45(40)61-23-21-52)28-42(43(57)11-9-19-50)54-48(59)33(3)26-44(47)58;1-11-19-55-34-15-13-27-24-29(34)28-22-26(12-14-33(28)56-20-18-45-40(53)58-42(6,7)8)23-31(38(51)54-10)46-36(49)25(2)21-32(48)35(27)47(9)37(50)30(43)16-17-44-39(52)57-41(3,4)5;1-3-4-5-7-10-19-13-14-21(18(2)15-19)16-22(23)24-17-20-11-8-6-9-12-20;2*1-3-4-5-7-10-18-13-14-19(17(2)15-18)16-21(22)23-20-11-8-6-9-12-20;1-3-4-5-6-7-12-8-9-13(14(15)16)11(2)10-12;1-3-4-5-6-7-12-8-9-13(14)11(2)10-12;8-7(9)10-6-4-2-1-3-5-6;1-2/h19-24,30,32,36,38,43,47,51H,13-18,25-29,31,33-35H2,1-12H3,(H,59,68)(H,60,69)(H,61,65);12-17,25,27,31,33,38,42,47H,5-11,18,20-24,26,28-30,51-53H2,1-4H3,(H,54,59);12-15,22,24-25,30-31,35H,11,16-21,23,43H2,1-10H3,(H,44,52)(H,45,53)(H,46,49);6,8-9,11-15H,3-5,7,10,16-17H2,1-2H3;2*6,8-9,11-15H,3-5,7,10,16H2,1-2H3;8-10H,3-7H2,1-2H3,(H,15,16);8-10H,3-7,14H2,1-2H3;1-5H;2H,1H3/t38-,43-,47+,51+;33-,38-,42+,47+;25-,30+,31+,35+;;;;;;;/m111......./s1.
What are the key properties of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate)?
(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate) has a molecular weight of 4235.96 g/mol, XLogP of 45.24, 94 rotatable bonds, 14 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-(4-hexyl-2-methylphenyl)-N-methyl-4-oxopentanamide;benzyl 2-(4-hexyl-2-methylphenyl)acetate;4-hexyl-2-methylaniline;4-hexyl-2-methylbenzoic acid;methanol;methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;methyl (8S,11R,14S)-14-[[(2R)-5-(4-hexyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxopentanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;phenyl carbonochloridate;bis(phenyl 2-(4-hexyl-2-methylphenyl)acetate) is sourced from PubChem (CID 159767013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).