(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

C181H298N44O34S — CID 161197018

IUPAC(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
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCCN=C(N)N)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(=O)CC(CO)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)[C@@H](C)CC)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)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(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)CC)[C@@H](C)O.CSCC[C@H](NC(=O)[C@@H](CC(C)=O)Cc1cnc[nH]1)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C83H137N21O16.C77H131N17O14.C21H30N6O4S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-27-72(114)99-63(26-23-34-96-83(90)91)80(120)100-62(25-22-33-95-82(88)89)66(108)40-56(35-50(3)4)77(117)101-64(43-60-46-93-49-98-60)68(110)42-58(47-105)79(119)104-74(52(6)106)70(112)38-54(24-21-32-94-81(86)87)76(116)102-65(44-71(84)113)67(109)41-57(36-53-28-30-61(107)31-29-53)78(118)103-73(51(5)8-2)69(111)39-55(75(85)115)37-59-45-92-48-97-59;1-8-10-11-12-13-14-15-16-17-18-19-20-21-27-60(98)38-53(25-22-33-86-75(79)80)70(104)91-61(28-24-35-88-77(83)84)64(99)40-55(36-48(3)4)73(107)92-62(43-58-45-85-47-89-58)66(101)42-57(46-95)74(108)94-69(51(7)96)67(102)39-54(26-23-34-87-76(81)82)71(105)93-63(44-68(78)103)65(100)41-56(37-52-29-31-59(97)32-30-52)72(106)90-50(6)49(5)9-2;1-13(28)5-15(7-17-10-24-12-26-17)21(31)27-18(3-4-32-2)19(29)8-14(20(22)30)6-16-9-23-11-25-16/h28-31,45-46,48-52,54-58,62-65,73-74,105-107H,7-27,32-44,47H2,1-6H3,(H2,84,113)(H2,85,115)(H,92,97)(H,93,98)(H,99,114)(H,100,120)(H,101,117)(H,102,116)(H,103,118)(H,104,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96);29-32,45,47-51,53-57,61-63,69,95-97H,8-28,33-44,46H2,1-7H3,(H2,78,103)(H,85,89)(H,90,106)(H,91,104)(H,92,107)(H,93,105)(H,94,108)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88);9-12,14-15,18H,3-8H2,1-2H3,(H2,22,30)(H,23,25)(H,24,26)(H,27,31)/t51-,52+,54+,55+,56+,57+,58-,62-,63-,64-,65-,73-,74-;49-,50+,51+,53+,54+,55+,56+,57?,61-,62-,63-,69-;14-,15+,18+/m001/s1
InChIKeyUUMCCJJLKFQLKV-SKPJUTBWSA-N
MW3666.72 g/mol
LogP7.14
Rot. Bonds144

About (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

(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 (PubChem CID 161197018) has the molecular formula C181H298N44O34S and a molecular weight of 3666.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161197018
Molecular FormulaC181H298N44O34S
Molecular Weight3666.72 g/mol
Exact Mass3664.27
IUPAC Name(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
SMILESCCCCCCCCCCCCCCCC(=O)C[C@@H](CCCN=C(N)N)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(=O)CC(CO)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)[C@@H](C)CC)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)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(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)CC)[C@@H](C)O.CSCC[C@H](NC(=O)[C@@H](CC(C)=O)Cc1cnc[nH]1)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O
InChIInChI=1S/C83H137N21O16.C77H131N17O14.C21H30N6O4S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-27-72(114)99-63(26-23-34-96-83(90)91)80(120)100-62(25-22-33-95-82(88)89)66(108)40-56(35-50(3)4)77(117)101-64(43-60-46-93-49-98-60)68(110)42-58(47-105)79(119)104-74(52(6)106)70(112)38-54(24-21-32-94-81(86)87)76(116)102-65(44-71(84)113)67(109)41-57(36-53-28-30-61(107)31-29-53)78(118)103-73(51(5)8-2)69(111)39-55(75(85)115)37-59-45-92-48-97-59;1-8-10-11-12-13-14-15-16-17-18-19-20-21-27-60(98)38-53(25-22-33-86-75(79)80)70(104)91-61(28-24-35-88-77(83)84)64(99)40-55(36-48(3)4)73(107)92-62(43-58-45-85-47-89-58)66(101)42-57(46-95)74(108)94-69(51(7)96)67(102)39-54(26-23-34-87-76(81)82)71(105)93-63(44-68(78)103)65(100)41-56(37-52-29-31-59(97)32-30-52)72(106)90-50(6)49(5)9-2;1-13(28)5-15(7-17-10-24-12-26-17)21(31)27-18(3-4-32-2)19(29)8-14(20(22)30)6-16-9-23-11-25-16/h28-31,45-46,48-52,54-58,62-65,73-74,105-107H,7-27,32-44,47H2,1-6H3,(H2,84,113)(H2,85,115)(H,92,97)(H,93,98)(H,99,114)(H,100,120)(H,101,117)(H,102,116)(H,103,118)(H,104,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96);29-32,45,47-51,53-57,61-63,69,95-97H,8-28,33-44,46H2,1-7H3,(H2,78,103)(H,85,89)(H,90,106)(H,91,104)(H,92,107)(H,93,105)(H,94,108)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88);9-12,14-15,18H,3-8H2,1-2H3,(H2,22,30)(H,23,25)(H,24,26)(H,27,31)/t51-,52+,54+,55+,56+,57+,58-,62-,63-,64-,65-,73-,74-;49-,50+,51+,53+,54+,55+,56+,57?,61-,62-,63-,69-;14-,15+,18+/m001/s1
InChIKeyUUMCCJJLKFQLKV-SKPJUTBWSA-N
XLogP7.14
TPSA1377.58 Ų
H-Bond Donors39
H-Bond Acceptors46
Rotatable Bonds144
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003666.72
LogP ≤ 57.14
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1046

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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
(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)-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
(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)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
CID 158697458
(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-5-[[(2R,5S)-2-(1H-imidazol-5-ylmethyl)-6-methyl-5-(methylamino)-4-oxoheptanoyl]amino]-4-oxohexanoyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide;N-[(3S,4S,7S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-5-methyl-3,6-dioxoheptan-2-yl]carbamoyl]-3,8-dimethyl-5-oxononan-4-yl]hexadecanamide
CID 158922851
(2R,5S)-N-[(3S,6S,7S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-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-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58537353
(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
(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5R)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(3S,6R)-10-amino-3-[[(2S,5S)-5-[[(2S,5S)-5-[[(2R,5S)-9-amino-5-methyl-2-(2-methylpropyl)-4-oxononanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-6-[[(2S,5R)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-(4-hydroxyphenyl)-3-oxooctan-2-yl]carbamoyl]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide;(2S,5S)-2-(4-aminobutyl)-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-N-methyl-4-oxooctanediamide
CID 157471493
(2R)-N-[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(4S,7R)-11-amino-7-[[(2R,3S,6S,7R)-6-carbamoyl-2,7-dihydroxy-4-oxooctan-3-yl]carbamoyl]-2-methyl-5-oxoundecan-4-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]-2-[(3S)-3-[[(5S)-9-amino-5-[[(2S,5S)-5-(hexadecanoylamino)-2-(hydroxymethyl)-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-4-oxononanoyl]amino]-4-(1H-imidazol-5-yl)-2-oxobutyl]pentanediamide
CID 158301909

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCCCC(=O)C[C@@H](CCCN=C(N)N)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(=O)CC(CO)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C)[C@@H](C)CC)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)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(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)CC)[C@@H](C)O.CSCC[C@H](NC(=O)[C@@H](CC(C)=O)Cc1cnc[nH]1)C(=O)C[C@@H](Cc1cnc[nH]1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is UUMCCJJLKFQLKV-SKPJUTBWSA-N. The full InChI is InChI=1S/C83H137N21O16.C77H131N17O14.C21H30N6O4S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-27-72(114)99-63(26-23-34-96-83(90)91)80(120)100-62(25-22-33-95-82(88)89)66(108)40-56(35-50(3)4)77(117)101-64(43-60-46-93-49-98-60)68(110)42-58(47-105)79(119)104-74(52(6)106)70(112)38-54(24-21-32-94-81(86)87)76(116)102-65(44-71(84)113)67(109)41-57(36-53-28-30-61(107)31-29-53)78(118)103-73(51(5)8-2)69(111)39-55(75(85)115)37-59-45-92-48-97-59;1-8-10-11-12-13-14-15-16-17-18-19-20-21-27-60(98)38-53(25-22-33-86-75(79)80)70(104)91-61(28-24-35-88-77(83)84)64(99)40-55(36-48(3)4)73(107)92-62(43-58-45-85-47-89-58)66(101)42-57(46-95)74(108)94-69(51(7)96)67(102)39-54(26-23-34-87-76(81)82)71(105)93-63(44-68(78)103)65(100)41-56(37-52-29-31-59(97)32-30-52)72(106)90-50(6)49(5)9-2;1-13(28)5-15(7-17-10-24-12-26-17)21(31)27-18(3-4-32-2)19(29)8-14(20(22)30)6-16-9-23-11-25-16/h28-31,45-46,48-52,54-58,62-65,73-74,105-107H,7-27,32-44,47H2,1-6H3,(H2,84,113)(H2,85,115)(H,92,97)(H,93,98)(H,99,114)(H,100,120)(H,101,117)(H,102,116)(H,103,118)(H,104,119)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96);29-32,45,47-51,53-57,61-63,69,95-97H,8-28,33-44,46H2,1-7H3,(H2,78,103)(H,85,89)(H,90,106)(H,91,104)(H,92,107)(H,93,105)(H,94,108)(H4,79,80,86)(H4,81,82,87)(H4,83,84,88);9-12,14-15,18H,3-8H2,1-2H3,(H2,22,30)(H,23,25)(H,24,26)(H,27,31)/t51-,52+,54+,55+,56+,57+,58-,62-,63-,64-,65-,73-,74-;49-,50+,51+,53+,54+,55+,56+,57?,61-,62-,63-,69-;14-,15+,18+/m001/s1.
What are the key properties of (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?
(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 has a molecular weight of 3666.72 g/mol, XLogP of 7.14, 144 rotatable bonds, 39 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161197018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).