(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid

C201H344N38O38S2 — CID 158764570

IUPAC(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(C)=O.CN[C@@H](CCSC)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O.CN[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O.CSCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)C(CCCCN)CC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)=O
InChIInChI=1S/C60H106N8O9S.C50H79N11O11S.C46H88N8O7.C45H71N11O11/c1-37(2)31-50(53(73)34-42(14-12-29-65-58(63)64)57(77)68-51(36-69)54(74)32-40(39(4)70)24-30-78-7)67-56(76)41(13-8-10-27-61)33-52(72)49(15-9-11-28-62)66-55(75)21-16-38(3)46-19-20-47-45-18-17-43-35-44(71)22-25-59(43,5)48(45)23-26-60(46,47)6;1-29(2)19-38(44(66)25-34(46(52)69)22-35-27-56-28-58-35)60-49(72)33(10-8-17-57-50(53)54)24-42(64)39(21-31-11-13-36(62)14-12-31)61-48(71)32(9-6-7-16-51)23-43(65)40(26-45(67)68)59-47(70)30(3)20-41(63)37(55-4)15-18-73-5;1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-43(59)52-40(24-19-21-28-48)45(61)54-38(23-18-20-27-47)41(57)31-36(30-34(2)3)44(60)53-39(25-22-29-51-46(49)50)42(58)32-37(33-55)35(4)56;1-25(2)16-28(42(65)56-35(41(47)64)22-31-23-51-24-53-31)18-36(59)34(9-7-15-52-45(48)49)55-43(66)29(17-27-10-12-32(58)13-11-27)19-37(60)33(8-5-6-14-46)54-44(67)30(21-39(62)63)20-38(61)40(50-4)26(3)57/h37-38,40-51,69,71H,8-36,61-62H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H4,63,64,65);11-14,27-30,32-34,37-40,55,62H,6-10,15-26,51H2,1-5H3,(H2,52,69)(H,56,58)(H,59,70)(H,60,72)(H,61,71)(H,67,68)(H4,53,54,57);34,36-40,55H,5-33,47-48H2,1-4H3,(H,52,59)(H,53,60)(H,54,61)(H4,49,50,51);10-13,23-26,28-30,33-35,40,50,57-58H,5-9,14-22,46H2,1-4H3,(H2,47,64)(H,51,53)(H,54,67)(H,55,66)(H,56,65)(H,62,63)(H4,48,49,52)/t38-,40-,41?,42-,43?,44-,45?,46-,47?,48?,49+,50+,51+,59+,60-;30-,32?,33?,34-,37+,38+,39+,40+;36-,37+,38+,39+,40+;26-,28-,29-,30+,33+,34+,35+,40+/m1111/s1
InChIKeyIPCAYQFUXNDYGE-WOTJBQMZSA-N
MW3965.32 g/mol
LogP11.75
Rot. Bonds151

About (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid

(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid (PubChem CID 158764570) has the molecular formula C201H344N38O38S2 and a molecular weight of 3965.32 g/mol. Its IUPAC name is (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid.

Molecular Properties

Compound Name(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid
PubChem CID158764570
Molecular FormulaC201H344N38O38S2
Molecular Weight3965.32 g/mol
Exact Mass3962.56
IUPAC Name(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(C)=O.CN[C@@H](CCSC)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O.CN[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O.CSCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)C(CCCCN)CC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)=O
InChIInChI=1S/C60H106N8O9S.C50H79N11O11S.C46H88N8O7.C45H71N11O11/c1-37(2)31-50(53(73)34-42(14-12-29-65-58(63)64)57(77)68-51(36-69)54(74)32-40(39(4)70)24-30-78-7)67-56(76)41(13-8-10-27-61)33-52(72)49(15-9-11-28-62)66-55(75)21-16-38(3)46-19-20-47-45-18-17-43-35-44(71)22-25-59(43,5)48(45)23-26-60(46,47)6;1-29(2)19-38(44(66)25-34(46(52)69)22-35-27-56-28-58-35)60-49(72)33(10-8-17-57-50(53)54)24-42(64)39(21-31-11-13-36(62)14-12-31)61-48(71)32(9-6-7-16-51)23-43(65)40(26-45(67)68)59-47(70)30(3)20-41(63)37(55-4)15-18-73-5;1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-43(59)52-40(24-19-21-28-48)45(61)54-38(23-18-20-27-47)41(57)31-36(30-34(2)3)44(60)53-39(25-22-29-51-46(49)50)42(58)32-37(33-55)35(4)56;1-25(2)16-28(42(65)56-35(41(47)64)22-31-23-51-24-53-31)18-36(59)34(9-7-15-52-45(48)49)55-43(66)29(17-27-10-12-32(58)13-11-27)19-37(60)33(8-5-6-14-46)54-44(67)30(21-39(62)63)20-38(61)40(50-4)26(3)57/h37-38,40-51,69,71H,8-36,61-62H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H4,63,64,65);11-14,27-30,32-34,37-40,55,62H,6-10,15-26,51H2,1-5H3,(H2,52,69)(H,56,58)(H,59,70)(H,60,72)(H,61,71)(H,67,68)(H4,53,54,57);34,36-40,55H,5-33,47-48H2,1-4H3,(H,52,59)(H,53,60)(H,54,61)(H4,49,50,51);10-13,23-26,28-30,33-35,40,50,57-58H,5-9,14-22,46H2,1-4H3,(H2,47,64)(H,51,53)(H,54,67)(H,55,66)(H,56,65)(H,62,63)(H4,48,49,52)/t38-,40-,41?,42-,43?,44-,45?,46-,47?,48?,49+,50+,51+,59+,60-;30-,32?,33?,34-,37+,38+,39+,40+;36-,37+,38+,39+,40+;26-,28-,29-,30+,33+,34+,35+,40+/m1111/s1
InChIKeyIPCAYQFUXNDYGE-WOTJBQMZSA-N
XLogP11.75
TPSA1365.48 Ų
H-Bond Donors40
H-Bond Acceptors52
Rotatable Bonds151
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003965.32
LogP ≤ 511.75
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1052

Analyze (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid with MolForge

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Related Compounds

(3S,6S,7R)-6-[[(2S,5S)-5-acetamido-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;N-[(5S,8R)-1,12-diamino-8-[[(4S)-2,7-dimethyl-5-oxooctan-4-yl]carbamoyl]-6-oxododecan-5-yl]hexadecanamide
CID 157276965
(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;(2R,5S)-9-amino-5-[[(2S)-6-amino-2-(dodecanoylamino)hexanoyl]amino]-N-[(4S)-1-(diaminomethylideneamino)-5-oxoheptan-4-yl]-2-(2-methylpropyl)-4-oxononanamide;bis((3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2S,5S)-2-[(1R)-1-hydroxyethyl]-5-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid)
CID 158261314
(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide
CID 158764573
(3S,6S,7R)-6-[[(2R,5S)-5-[[(2R,5S)-5-acetamido-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(5S,8R)-1,12-diamino-8-methyl-6-oxododecan-5-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
CID 159043513
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-5-[[(4S,7R)-7-[[(2S,5S)-6-[[(2R,3S,6R)-6-carbamoyl-9-(diaminomethylideneamino)-2-hydroxy-4-oxononan-3-yl]amino]-5-(hydroxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-3-oxo-1-phenyloctan-2-yl]amino]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 58528499
N-[(2S)-1-[[(2S,5R)-6-[[(2S,5R)-8-(diaminomethylideneamino)-5-[[(4S,7R)-1-(diaminomethylideneamino)-7-[[(2S,5S)-5-(hydroxymethyl)-6-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]amino]-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-9-methyl-5-oxodecan-4-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]amino]-1-hydroxy-5-[(4-hydroxyphenyl)methyl]-3,6-dioxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
CID 58528510
(2R,5S)-N-[(3S,4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-3-methyl-5,8-dioxooctan-4-yl]-5-[[(2R,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-(hexadecanoylamino)pentanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxoheptanediamide;(2R,5S)-5-[[(2R,5S,6R)-5-[[(2S,5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxononadecanoyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxoheptanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-N-[(2R,3S)-3-methylpentan-2-yl]-4-oxoheptanediamide;(2R,5S)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxopentanoyl]amino]-7-methylsulfanyl-4-oxoheptanamide
CID 161197018
(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2S)-N-[(2S)-6-amino-1-[(2S)-2-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
CID 159609653
(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-carbamoyl-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-6-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-6-amino-2-methylhexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-7-hydroxy-5-oxooctanoic acid;(2R)-N-[(4S)-8-amino-3-oxooctan-4-yl]-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]pentanediamide
CID 158649769
(2R,5S)-N-[(2S,5R)-5-[[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]carbamoyl]-7-methyl-3-oxooctan-2-yl]-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;(2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-[(4-hydroxyphenyl)methyl]butanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-methyl-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;bis(N-[(2S,5R)-1-(1H-imidazol-5-yl)-6-[[(3S,6R)-6-(1H-imidazol-5-ylmethyl)-2-methyl-4,7-dioxo-7-[[(2S)-3-oxobutan-2-yl]amino]heptan-3-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]hexadecanamide)
CID 157127625
(2S)-N-[(4R)-5-[[(4S,7R)-7-acetyl-1,11-diamino-1,5-dioxoundecan-4-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]-2-(2-methylsulfanylethyl)-4-oxononadecanamide;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-(methylamino)-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-4-oxodecanoic acid
CID 160814281
(2S,6R)-N-[(2S,5R)-8-(diaminomethylideneamino)-5-[[(2S,5S)-1-hydroxy-5-(hydroxymethyl)-6-(methylamino)-3,6-dioxohexan-2-yl]carbamoyl]-3-oxo-1-phenyloctan-2-yl]-6-hydroxy-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 58071078

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid?
The IUPAC name of (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid (CID 158764570) is (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid.
What is the SMILES notation for (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid?
The canonical SMILES for (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(C)=O.CN[C@@H](CCSC)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CC(CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CC(CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O.CN[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O.CSCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)C(CCCCN)CC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)=O.
What is the InChIKey of (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid?
The InChIKey is IPCAYQFUXNDYGE-WOTJBQMZSA-N. The full InChI is InChI=1S/C60H106N8O9S.C50H79N11O11S.C46H88N8O7.C45H71N11O11/c1-37(2)31-50(53(73)34-42(14-12-29-65-58(63)64)57(77)68-51(36-69)54(74)32-40(39(4)70)24-30-78-7)67-56(76)41(13-8-10-27-61)33-52(72)49(15-9-11-28-62)66-55(75)21-16-38(3)46-19-20-47-45-18-17-43-35-44(71)22-25-59(43,5)48(45)23-26-60(46,47)6;1-29(2)19-38(44(66)25-34(46(52)69)22-35-27-56-28-58-35)60-49(72)33(10-8-17-57-50(53)54)24-42(64)39(21-31-11-13-36(62)14-12-31)61-48(71)32(9-6-7-16-51)23-43(65)40(26-45(67)68)59-47(70)30(3)20-41(63)37(55-4)15-18-73-5;1-5-6-7-8-9-10-11-12-13-14-15-16-17-26-43(59)52-40(24-19-21-28-48)45(61)54-38(23-18-20-27-47)41(57)31-36(30-34(2)3)44(60)53-39(25-22-29-51-46(49)50)42(58)32-37(33-55)35(4)56;1-25(2)16-28(42(65)56-35(41(47)64)22-31-23-51-24-53-31)18-36(59)34(9-7-15-52-45(48)49)55-43(66)29(17-27-10-12-32(58)13-11-27)19-37(60)33(8-5-6-14-46)54-44(67)30(21-39(62)63)20-38(61)40(50-4)26(3)57/h37-38,40-51,69,71H,8-36,61-62H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H4,63,64,65);11-14,27-30,32-34,37-40,55,62H,6-10,15-26,51H2,1-5H3,(H2,52,69)(H,56,58)(H,59,70)(H,60,72)(H,61,71)(H,67,68)(H4,53,54,57);34,36-40,55H,5-33,47-48H2,1-4H3,(H,52,59)(H,53,60)(H,54,61)(H4,49,50,51);10-13,23-26,28-30,33-35,40,50,57-58H,5-9,14-22,46H2,1-4H3,(H2,47,64)(H,51,53)(H,54,67)(H,55,66)(H,56,65)(H,62,63)(H4,48,49,52)/t38-,40-,41?,42-,43?,44-,45?,46-,47?,48?,49+,50+,51+,59+,60-;30-,32?,33?,34-,37+,38+,39+,40+;36-,37+,38+,39+,40+;26-,28-,29-,30+,33+,34+,35+,40+/m1111/s1.
What are the key properties of (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid?
(2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid has a molecular weight of 3965.32 g/mol, XLogP of 11.75, 151 rotatable bonds, 40 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-9-amino-2-(4-aminobutyl)-N-[(4S,7R)-10-(diaminomethylideneamino)-7-[[(2S,5S)-1-hydroxy-5-(2-methylsulfanylethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-2-methyl-5-oxodecan-4-yl]-5-[[(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-oxononanamide;N-[(2S)-6-amino-1-[[(5S,8R)-1-amino-8-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-oxohexan-2-yl]hexadecanamide;(3S,6R)-10-amino-6-[[(2S,5R)-5-[[(4S,7R)-8-amino-7-(1H-imidazol-5-ylmethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-3-[[(2R,5S)-2-methyl-5-(methylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid;(3S,6S,7R)-3-[[(2R,5S)-9-amino-1-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-9-methyl-5-oxodecan-4-yl]amino]-2-[(4-hydroxyphenyl)methyl]-1,4-dioxononan-5-yl]carbamoyl]-7-hydroxy-6-(methylamino)-5-oxooctanoic acid is sourced from PubChem (CID 158764570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).