(2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide

C202H274N22O31 — CID 159855034

IUPAC(2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide
SMILESC#CCCCC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(CCCC)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.CCCCCCCCc1ccc(C(=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(=O)NCC)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCCCCCCc1ccc(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)COC)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCNC(=O)[C@H](C)CC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(C)cc2C)C(=O)C[C@@H](C)C(=O)N1
InChIInChI=1S/C55H69N5O7.C52H74N6O8.C49H69N5O8.C46H62N6O8/c1-5-7-9-14-48(61)47-34-39-17-25-51(66-30-28-57)45(33-39)46-35-43(24-26-52(46)67-31-29-58)53(50(63)32-37(3)54(64)59-47)60(4)55(65)44(13-10-11-27-56)36-49(62)42-22-20-41(21-23-42)40-18-15-38(16-19-40)12-8-6-2;1-6-8-9-10-11-12-13-36-14-17-40(34(3)28-36)45(60)33-39(22-23-53)52(64)58(5)50-38-16-20-48(66-27-25-55)42(32-38)41-30-37(15-19-47(41)65-26-24-54)31-43(44(59)18-21-49(62)56-7-2)57-51(63)35(4)29-46(50)61;1-6-7-8-9-10-11-12-34-13-16-38(32(2)25-34)42(55)30-37(19-20-50)49(59)54(4)47-36-15-18-46(62-24-22-52)40(29-36)39-27-35(14-17-45(39)61-23-21-51)28-41(44(57)31-60-5)53-48(58)33(3)26-43(47)56;1-7-50-44(56)29(4)21-39(54)37-24-31-9-12-41(59-18-16-48)35(23-31)36-25-32(10-13-42(36)60-19-17-49)43(40(55)22-30(5)45(57)51-37)52(6)46(58)33(14-15-47)26-38(53)34-11-8-27(2)20-28(34)3/h1,15-26,33,35,37,44,47,53H,6-14,27-32,34,36,56-58H2,2-4H3,(H,59,64);14-17,19-20,28,30,32,35,39,43,50H,6-13,18,21-27,29,31,33,53-55H2,1-5H3,(H,56,62)(H,57,63);13-18,25,27,29,33,37,41,47H,6-12,19-24,26,28,30-31,50-52H2,1-5H3,(H,53,58);8-13,20,23,25,29-30,33,37,43H,7,14-19,21-22,24,26,47-49H2,1-6H3,(H,50,56)(H,51,57)/t37-,44-,47+,53+;35-,39-,43+,50+;33-,37-,41+,47+;29-,30-,33-,37+,43+/m1111/s1
InChIKeyNQKOGEOCXXXPMT-CZGGPGNDSA-N
MW3506.54 g/mol
LogP23.24
Rot. Bonds89

About (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide

(2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide (PubChem CID 159855034) has the molecular formula C202H274N22O31 and a molecular weight of 3506.54 g/mol. Its IUPAC name is (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide
PubChem CID159855034
Molecular FormulaC202H274N22O31
Molecular Weight3506.54 g/mol
Exact Mass3504.05
IUPAC Name(2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide
SMILESC#CCCCC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(CCCC)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.CCCCCCCCc1ccc(C(=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(=O)NCC)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCCCCCCc1ccc(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)COC)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCNC(=O)[C@H](C)CC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(C)cc2C)C(=O)C[C@@H](C)C(=O)N1
InChIInChI=1S/C55H69N5O7.C52H74N6O8.C49H69N5O8.C46H62N6O8/c1-5-7-9-14-48(61)47-34-39-17-25-51(66-30-28-57)45(33-39)46-35-43(24-26-52(46)67-31-29-58)53(50(63)32-37(3)54(64)59-47)60(4)55(65)44(13-10-11-27-56)36-49(62)42-22-20-41(21-23-42)40-18-15-38(16-19-40)12-8-6-2;1-6-8-9-10-11-12-13-36-14-17-40(34(3)28-36)45(60)33-39(22-23-53)52(64)58(5)50-38-16-20-48(66-27-25-55)42(32-38)41-30-37(15-19-47(41)65-26-24-54)31-43(44(59)18-21-49(62)56-7-2)57-51(63)35(4)29-46(50)61;1-6-7-8-9-10-11-12-34-13-16-38(32(2)25-34)42(55)30-37(19-20-50)49(59)54(4)47-36-15-18-46(62-24-22-52)40(29-36)39-27-35(14-17-45(39)61-23-21-51)28-41(44(57)31-60-5)53-48(58)33(3)26-43(47)56;1-7-50-44(56)29(4)21-39(54)37-24-31-9-12-41(59-18-16-48)35(23-31)36-25-32(10-13-42(36)60-19-17-49)43(40(55)22-30(5)45(57)51-37)52(6)46(58)33(14-15-47)26-38(53)34-11-8-27(2)20-28(34)3/h1,15-26,33,35,37,44,47,53H,6-14,27-32,34,36,56-58H2,2-4H3,(H,59,64);14-17,19-20,28,30,32,35,39,43,50H,6-13,18,21-27,29,31,33,53-55H2,1-5H3,(H,56,62)(H,57,63);13-18,25,27,29,33,37,41,47H,6-12,19-24,26,28,30-31,50-52H2,1-5H3,(H,53,58);8-13,20,23,25,29-30,33,37,43H,7,14-19,21-22,24,26,47-49H2,1-6H3,(H,50,56)(H,51,57)/t37-,44-,47+,53+;35-,39-,43+,50+;33-,37-,41+,47+;29-,30-,33-,37+,43+/m1111/s1
InChIKeyNQKOGEOCXXXPMT-CZGGPGNDSA-N
XLogP23.24
TPSA855.99 Ų
H-Bond Donors18
H-Bond Acceptors43
Rotatable Bonds89
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003506.54
LogP ≤ 523.24
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1043

Analyze (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-5-amino-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]-2-[2-[4-(4-butylphenyl)-2-methylphenyl]-2-oxoethyl]-N-methylpentanamide
CID 159194247
2-(2-aminoethyl)-N-[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]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxobutanamide
CID 158942422
(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxo-4-(4H-pyrazol-3-yl)butanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-4-(4-heptyl-2-methylphenyl)-N-methyl-4-oxobutanamide
CID 161485020
(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
CID 158497432
(2R)-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]-N,2-dimethyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide
CID 160686222
(2R)-4-[(8S,11R,14S)-14-[[(2R)-4-(4-heptyl-2-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-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-hexaen-8-yl]-2-methyl-4-oxobutanoic acid
CID 160580335
(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]-4-[2-(4-butyl-2-methylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
CID 157247945
(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]-4-(2-cyclopropyl-4-pentylphenyl)-N-methyl-4-oxobutanamide
CID 161338938
(2R)-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]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-N-methylpentanediamide
CID 158421844
(2R)-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]-4-(4-hexyl-2-methylphenyl)-N-methyl-4-oxo-2-[2-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]ethyl]butanamide
CID 157362980
(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-dihydroxy-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]-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide
CID 159816448
(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide
CID 157149511

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?
The IUPAC name of (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide (CID 159855034) is (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide.
What is the SMILES notation for (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?
The canonical SMILES for (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide is C#CCCCC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(CCCC)cc3)cc2)C(=O)C[C@@H](C)C(=O)N1.CCCCCCCCc1ccc(C(=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(=O)NCC)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCCCCCCCc1ccc(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)COC)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.CCNC(=O)[C@H](C)CC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(C)cc2C)C(=O)C[C@@H](C)C(=O)N1.
What is the InChIKey of (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?
The InChIKey is NQKOGEOCXXXPMT-CZGGPGNDSA-N. The full InChI is InChI=1S/C55H69N5O7.C52H74N6O8.C49H69N5O8.C46H62N6O8/c1-5-7-9-14-48(61)47-34-39-17-25-51(66-30-28-57)45(33-39)46-35-43(24-26-52(46)67-31-29-58)53(50(63)32-37(3)54(64)59-47)60(4)55(65)44(13-10-11-27-56)36-49(62)42-22-20-41(21-23-42)40-18-15-38(16-19-40)12-8-6-2;1-6-8-9-10-11-12-13-36-14-17-40(34(3)28-36)45(60)33-39(22-23-53)52(64)58(5)50-38-16-20-48(66-27-25-55)42(32-38)41-30-37(15-19-47(41)65-26-24-54)31-43(44(59)18-21-49(62)56-7-2)57-51(63)35(4)29-46(50)61;1-6-7-8-9-10-11-12-34-13-16-38(32(2)25-34)42(55)30-37(19-20-50)49(59)54(4)47-36-15-18-46(62-24-22-52)40(29-36)39-27-35(14-17-45(39)61-23-21-51)28-41(44(57)31-60-5)53-48(58)33(3)26-43(47)56;1-7-50-44(56)29(4)21-39(54)37-24-31-9-12-41(59-18-16-48)35(23-31)36-25-32(10-13-42(36)60-19-17-49)43(40(55)22-30(5)45(57)51-37)52(6)46(58)33(14-15-47)26-38(53)34-11-8-27(2)20-28(34)3/h1,15-26,33,35,37,44,47,53H,6-14,27-32,34,36,56-58H2,2-4H3,(H,59,64);14-17,19-20,28,30,32,35,39,43,50H,6-13,18,21-27,29,31,33,53-55H2,1-5H3,(H,56,62)(H,57,63);13-18,25,27,29,33,37,41,47H,6-12,19-24,26,28,30-31,50-52H2,1-5H3,(H,53,58);8-13,20,23,25,29-30,33,37,43H,7,14-19,21-22,24,26,47-49H2,1-6H3,(H,50,56)(H,51,57)/t37-,44-,47+,53+;35-,39-,43+,50+;33-,37-,41+,47+;29-,30-,33-,37+,43+/m1111/s1.
What are the key properties of (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide?
(2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide has a molecular weight of 3506.54 g/mol, XLogP of 23.24, 89 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-hex-5-ynoyl-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]-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-N-methylhexanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[(3R)-4-(ethylamino)-3-methyl-4-oxobutanoyl]-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-[4-(ethylamino)-4-oxobutanoyl]-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide;(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-methoxyacetyl)-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]-N-methyl-4-(2-methyl-4-octylphenyl)-4-oxobutanamide is sourced from PubChem (CID 159855034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).