(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate

C174H282Cl2N20O44S — CID 160952450

IUPAC(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate
SMILESC.C.C.CC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)OC)[C@@H](C)O.CCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(C)=O)[C@@H](C)O.CCCCS(=O)(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)OC)[C@@H](C)O.COC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C38H51ClN4O9.C38H51ClN4O8.C32H56N4O9.C32H56N4O8.C31H56N4O10S.3CH4/c1-22(35(48)38(51)52-4)19-32(46)30(7-5-6-17-40)42-36(49)23(2)20-33(47)34(24(3)44)43-37(50)28(16-18-41)21-31(45)27-10-8-25(9-11-27)26-12-14-29(39)15-13-26;1-22(36(49)25(4)45)19-33(47)31(7-5-6-17-40)42-37(50)23(2)20-34(48)35(24(3)44)43-38(51)29(16-18-41)21-32(46)28-10-8-26(9-11-28)27-12-14-30(39)15-13-27;1-6-7-13-24(38)19-23(12-8-10-15-33)31(43)36-28(22(4)37)27(40)18-21(3)30(42)35-25(14-9-11-16-34)26(39)17-20(2)29(41)32(44)45-5;1-6-7-13-25(39)19-24(12-8-10-15-33)32(44)36-29(22(4)37)28(41)18-21(3)31(43)35-26(14-9-11-16-34)27(40)17-20(2)30(42)23(5)38;1-6-7-16-46(43,44)19-23(12-8-10-14-32)30(41)35-27(22(4)36)26(38)18-21(3)29(40)34-24(13-9-11-15-33)25(37)17-20(2)28(39)31(42)45-5;;;/h8-15,22-24,28,30,34,44H,5-7,16-21,40-41H2,1-4H3,(H,42,49)(H,43,50);8-15,22-24,29,31,35,44H,5-7,16-21,40-41H2,1-4H3,(H,42,50)(H,43,51);20-23,25,28,37H,6-19,33-34H2,1-5H3,(H,35,42)(H,36,43);20-22,24,26,29,37H,6-19,33-34H2,1-5H3,(H,35,43)(H,36,44);20-24,27,36H,6-19,32-33H2,1-5H3,(H,34,40)(H,35,41);3*1H4/t22-,23-,24-,28-,30+,34+;22-,23-,24-,29-,31+,35+;20-,21-,22-,23-,25+,28+;20-,21-,22-,24-,26+,29+;20-,21-,22-,23-,24+,27+;;;/m11111.../s1
InChIKeySVYBRBHTNSHOGM-XQYJQZFXSA-N
MW3461.24 g/mol
LogP11.60
Rot. Bonds124

About (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate

(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate (PubChem CID 160952450) has the molecular formula C174H282Cl2N20O44S and a molecular weight of 3461.24 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate.

Molecular Properties

Compound Name(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate
PubChem CID160952450
Molecular FormulaC174H282Cl2N20O44S
Molecular Weight3461.24 g/mol
Exact Mass3457.95
IUPAC Name(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate
SMILESC.C.C.CC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)OC)[C@@H](C)O.CCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(C)=O)[C@@H](C)O.CCCCS(=O)(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)OC)[C@@H](C)O.COC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O
InChIInChI=1S/C38H51ClN4O9.C38H51ClN4O8.C32H56N4O9.C32H56N4O8.C31H56N4O10S.3CH4/c1-22(35(48)38(51)52-4)19-32(46)30(7-5-6-17-40)42-36(49)23(2)20-33(47)34(24(3)44)43-37(50)28(16-18-41)21-31(45)27-10-8-25(9-11-27)26-12-14-29(39)15-13-26;1-22(36(49)25(4)45)19-33(47)31(7-5-6-17-40)42-37(50)23(2)20-34(48)35(24(3)44)43-38(51)29(16-18-41)21-32(46)28-10-8-26(9-11-28)27-12-14-30(39)15-13-27;1-6-7-13-24(38)19-23(12-8-10-15-33)31(43)36-28(22(4)37)27(40)18-21(3)30(42)35-25(14-9-11-16-34)26(39)17-20(2)29(41)32(44)45-5;1-6-7-13-25(39)19-24(12-8-10-15-33)32(44)36-29(22(4)37)28(41)18-21(3)31(43)35-26(14-9-11-16-34)27(40)17-20(2)30(42)23(5)38;1-6-7-16-46(43,44)19-23(12-8-10-14-32)30(41)35-27(22(4)36)26(38)18-21(3)29(40)34-24(13-9-11-15-33)25(37)17-20(2)28(39)31(42)45-5;;;/h8-15,22-24,28,30,34,44H,5-7,16-21,40-41H2,1-4H3,(H,42,49)(H,43,50);8-15,22-24,29,31,35,44H,5-7,16-21,40-41H2,1-4H3,(H,42,50)(H,43,51);20-23,25,28,37H,6-19,33-34H2,1-5H3,(H,35,42)(H,36,43);20-22,24,26,29,37H,6-19,33-34H2,1-5H3,(H,35,43)(H,36,44);20-24,27,36H,6-19,32-33H2,1-5H3,(H,34,40)(H,35,41);3*1H4/t22-,23-,24-,28-,30+,34+;22-,23-,24-,29-,31+,35+;20-,21-,22-,23-,25+,28+;20-,21-,22-,24-,26+,29+;20-,21-,22-,23-,24+,27+;;;/m11111.../s1
InChIKeySVYBRBHTNSHOGM-XQYJQZFXSA-N
XLogP11.60
TPSA1123.86 Ų
H-Bond Donors25
H-Bond Acceptors54
Rotatable Bonds124
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003461.24
LogP ≤ 511.60
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1054

Analyze (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate with MolForge

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Related Compounds

lithium;(3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoic acid;(3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoic acid;methane;methyl (3R,6S)-6-[[(2R,5S,6R)-5-[[(2R)-4-[4-(4-chlorophenyl)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-3-methyl-10-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxodecanoate;hydroxide
CID 162052691
(2R,5S,6R)-N-[(2R,5S)-9-amino-1-cyclopropyl-2-methyl-1,4-dioxononan-5-yl]-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158121168
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-oxotridecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 158432019
(2S)-2-[[(2R,5S)-5-[[(2R)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]heptanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-4-methylpentanoic acid
CID 159818166
(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-N-[(2R,5S)-9-amino-2-methyl-1-(3-methyloxiran-2-yl)-1,4-dioxononan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 158310387
(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide
CID 160838446
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[6-(4-butylphenyl)-3-pyridinyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 157359311
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 160539751
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 161331191
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159126203
(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-oxopentanoic acid
CID 157143147

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate?
The IUPAC name of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate (CID 160952450) is (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate.
What is the SMILES notation for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate?
The canonical SMILES for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate is C.C.C.CC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.CCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)OC)[C@@H](C)O.CCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(C)=O)[C@@H](C)O.CCCCS(=O)(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)C(=O)OC)[C@@H](C)O.COC(=O)C(=O)[C@H](C)CC(=O)[C@H](CCCCN)NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CCN)CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)[C@@H](C)O.
What is the InChIKey of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate?
The InChIKey is SVYBRBHTNSHOGM-XQYJQZFXSA-N. The full InChI is InChI=1S/C38H51ClN4O9.C38H51ClN4O8.C32H56N4O9.C32H56N4O8.C31H56N4O10S.3CH4/c1-22(35(48)38(51)52-4)19-32(46)30(7-5-6-17-40)42-36(49)23(2)20-33(47)34(24(3)44)43-37(50)28(16-18-41)21-31(45)27-10-8-25(9-11-27)26-12-14-29(39)15-13-26;1-22(36(49)25(4)45)19-33(47)31(7-5-6-17-40)42-37(50)23(2)20-34(48)35(24(3)44)43-38(51)29(16-18-41)21-32(46)28-10-8-26(9-11-28)27-12-14-30(39)15-13-27;1-6-7-13-24(38)19-23(12-8-10-15-33)31(43)36-28(22(4)37)27(40)18-21(3)30(42)35-25(14-9-11-16-34)26(39)17-20(2)29(41)32(44)45-5;1-6-7-13-25(39)19-24(12-8-10-15-33)32(44)36-29(22(4)37)28(41)18-21(3)31(43)35-26(14-9-11-16-34)27(40)17-20(2)30(42)23(5)38;1-6-7-16-46(43,44)19-23(12-8-10-14-32)30(41)35-27(22(4)36)26(38)18-21(3)29(40)34-24(13-9-11-15-33)25(37)17-20(2)28(39)31(42)45-5;;;/h8-15,22-24,28,30,34,44H,5-7,16-21,40-41H2,1-4H3,(H,42,49)(H,43,50);8-15,22-24,29,31,35,44H,5-7,16-21,40-41H2,1-4H3,(H,42,50)(H,43,51);20-23,25,28,37H,6-19,33-34H2,1-5H3,(H,35,42)(H,36,43);20-22,24,26,29,37H,6-19,33-34H2,1-5H3,(H,35,43)(H,36,44);20-24,27,36H,6-19,32-33H2,1-5H3,(H,34,40)(H,35,41);3*1H4/t22-,23-,24-,28-,30+,34+;22-,23-,24-,29-,31+,35+;20-,21-,22-,23-,25+,28+;20-,21-,22-,24-,26+,29+;20-,21-,22-,23-,24+,27+;;;/m11111.../s1.
What are the key properties of (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate?
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate has a molecular weight of 3461.24 g/mol, XLogP of 11.60, 124 rotatable bonds, 25 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxooctanamide;(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-8-methyl-6,9,10-trioxoundecan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;methane;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2S)-6-amino-2-(butylsulfonylmethyl)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate;methyl (3R,6S)-10-amino-6-[[(2R,5S,6R)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3-methyl-2,5-dioxodecanoate is sourced from PubChem (CID 160952450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).