(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)

C249H419N53O63 — CID 158391670

IUPAC(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
SMILESCC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CO)C(N)=O.CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)[C@@H](C)O)Cc1ccc(O)cc1)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CO)C(=O)NC)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)NC)[C@@H](C)O
InChIInChI=1S/C77H121N15O19.C64H106N14O16.2C54H96N12O14/c1-43(2)31-51(73(109)92-60(35-47-15-8-7-9-16-47)66(101)40-53(42-93)70(81)106)38-65(100)59(32-44(3)4)91-71(107)49(17-10-12-28-78)36-62(97)57(19-14-30-87-77(84)85)88-74(110)52(34-48-20-23-54(95)24-21-48)39-64(99)58(25-27-68(80)103)89-72(108)50(22-26-67(79)102)37-63(98)56(18-11-13-29-86-76(82)83)90-75(111)55(46(6)94)41-61(96)45(5)33-69(104)105;1-35(2)26-42(58(68)90)32-54(85)49(27-36(3)4)78-59(91)40(12-7-9-23-65)30-51(82)47(14-11-25-74-64(71)72)75-61(93)43(29-39-15-18-44(80)19-16-39)33-53(84)48(20-22-56(67)87)76-60(92)41(17-21-55(66)86)31-52(83)46(13-8-10-24-73-63(69)70)77-62(94)45(38(6)79)34-50(81)37(5)28-57(88)89;2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-46(74)64-39(20-18-27-61-53(56)57)42(70)29-36(23-26-48(76)77)51(79)66-49(35(3)68)44(72)30-37(32-45(55)73)52(80)63-34(2)41(69)24-25-47(75)65-40(21-19-28-62-54(58)59)43(71)31-38(33-67)50(78)60-4/h7-9,15-16,20-21,23-24,43-46,49-53,55-60,93-95H,10-14,17-19,22,25-42,78H2,1-6H3,(H2,79,102)(H2,80,103)(H2,81,106)(H,88,110)(H,89,108)(H,90,111)(H,91,107)(H,92,109)(H,104,105)(H4,82,83,86)(H4,84,85,87);15-16,18-19,35-38,40-43,45-49,79-80H,7-14,17,20-34,65H2,1-6H3,(H2,66,86)(H2,67,87)(H2,68,90)(H,75,93)(H,76,92)(H,77,94)(H,78,91)(H,88,89)(H4,69,70,73)(H4,71,72,74);2*34-40,49,67-68H,5-33H2,1-4H3,(H2,55,73)(H,60,78)(H,63,80)(H,64,74)(H,65,75)(H,66,79)(H,76,77)(H4,56,57,61)(H4,58,59,62)/t45-,46+,49+,50+,51+,52+,53?,55-,56-,57-,58-,59-,60-;37-,38+,40+,41+,42+,43+,45-,46-,47-,48-,49-;34-,35+,36+,37-,38?,39-,40-,49-;34-,35+,36+,37-,38-,39-,40-,49-/m0000/s1
InChIKeyGXAPAMYNYCVLNN-SFDYXWRXSA-N
MW5163.40 g/mol
LogP1.19
Rot. Bonds210

About (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)

(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid) (PubChem CID 158391670) has the molecular formula C249H419N53O63 and a molecular weight of 5163.40 g/mol. Its IUPAC name is (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid).

Molecular Properties

Compound Name(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
PubChem CID158391670
Molecular FormulaC249H419N53O63
Molecular Weight5163.40 g/mol
Exact Mass5160.12
IUPAC Name(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
SMILESCC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CO)C(N)=O.CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)[C@@H](C)O)Cc1ccc(O)cc1)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CO)C(=O)NC)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)NC)[C@@H](C)O
InChIInChI=1S/C77H121N15O19.C64H106N14O16.2C54H96N12O14/c1-43(2)31-51(73(109)92-60(35-47-15-8-7-9-16-47)66(101)40-53(42-93)70(81)106)38-65(100)59(32-44(3)4)91-71(107)49(17-10-12-28-78)36-62(97)57(19-14-30-87-77(84)85)88-74(110)52(34-48-20-23-54(95)24-21-48)39-64(99)58(25-27-68(80)103)89-72(108)50(22-26-67(79)102)37-63(98)56(18-11-13-29-86-76(82)83)90-75(111)55(46(6)94)41-61(96)45(5)33-69(104)105;1-35(2)26-42(58(68)90)32-54(85)49(27-36(3)4)78-59(91)40(12-7-9-23-65)30-51(82)47(14-11-25-74-64(71)72)75-61(93)43(29-39-15-18-44(80)19-16-39)33-53(84)48(20-22-56(67)87)76-60(92)41(17-21-55(66)86)31-52(83)46(13-8-10-24-73-63(69)70)77-62(94)45(38(6)79)34-50(81)37(5)28-57(88)89;2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-46(74)64-39(20-18-27-61-53(56)57)42(70)29-36(23-26-48(76)77)51(79)66-49(35(3)68)44(72)30-37(32-45(55)73)52(80)63-34(2)41(69)24-25-47(75)65-40(21-19-28-62-54(58)59)43(71)31-38(33-67)50(78)60-4/h7-9,15-16,20-21,23-24,43-46,49-53,55-60,93-95H,10-14,17-19,22,25-42,78H2,1-6H3,(H2,79,102)(H2,80,103)(H2,81,106)(H,88,110)(H,89,108)(H,90,111)(H,91,107)(H,92,109)(H,104,105)(H4,82,83,86)(H4,84,85,87);15-16,18-19,35-38,40-43,45-49,79-80H,7-14,17,20-34,65H2,1-6H3,(H2,66,86)(H2,67,87)(H2,68,90)(H,75,93)(H,76,92)(H,77,94)(H,78,91)(H,88,89)(H4,69,70,73)(H4,71,72,74);2*34-40,49,67-68H,5-33H2,1-4H3,(H2,55,73)(H,60,78)(H,63,80)(H,64,74)(H,65,75)(H,66,79)(H,76,77)(H4,56,57,61)(H4,58,59,62)/t45-,46+,49+,50+,51+,52+,53?,55-,56-,57-,58-,59-,60-;37-,38+,40+,41+,42+,43+,45-,46-,47-,48-,49-;34-,35+,36+,37-,38?,39-,40-,49-;34-,35+,36+,37-,38-,39-,40-,49-/m0000/s1
InChIKeyGXAPAMYNYCVLNN-SFDYXWRXSA-N
XLogP1.19
TPSA2120.46 Ų
H-Bond Donors58
H-Bond Acceptors69
Rotatable Bonds210
Heavy Atoms365
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005163.40
LogP ≤ 51.19
H-Bond Donors ≤ 558
H-Bond Acceptors ≤ 1069

Analyze (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid) with MolForge

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Related Compounds

(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-8-amino-7-benzyl-1-(diaminomethylideneamino)-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-carbamoyl-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)
CID 162204240
(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;(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-[[(2R,5S)-5-[[(2S)-6-amino-2-methylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]-6-hydroxy-2-(2-methylsulfanylethyl)-4-oxohexanoyl]amino]-7-hydroxy-5-oxooctanoic acid;N-[(2S)-1-[[(4R)-5-[[(2S,5R)-9-amino-5-(methylcarbamoyl)-3-oxononan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]hexadecanamide;(2R)-2-[(3S)-3-[[(5S)-5-(hexadecanoylamino)-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-(4-hydroxyphenyl)-2-oxobutyl]-N-[(2S)-3-oxopentan-2-yl]pentanediamide
CID 158986196
(4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide
CID 159724511
(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
(4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-8-[[(2S,5S,6R)-5-[[(4S,7R)-10-amino-7-carbamoyl-1-(diaminomethylideneamino)-5,10-dioxodecan-4-yl]carbamoyl]-1-carboxy-6-hydroxy-3-oxoheptan-2-yl]amino]-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid
CID 58528446
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,5R)-6-[[(2S,5R)-5-[[(2S,5S,6R)-5-acetyl-6-hydroxy-1-(1H-indol-3-yl)-3-oxoheptan-2-yl]carbamoyl]-8-(diaminomethylideneamino)-1-hydroxy-3-oxooctan-2-yl]amino]-1-hydroxy-5-(1H-indol-3-ylmethyl)-3,6-dioxohexan-2-yl]hexadecanamide;(3S,6R)-7-[[(5S,8R)-1-amino-8-[[(2R,5S)-9-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-methyl-1,4-dioxononan-5-yl]carbamoyl]-11-(diaminomethylideneamino)-6-oxoundecan-5-yl]amino]-6-benzyl-3-methyl-4,7-dioxoheptanoic acid;(3S,6S)-3-[[(2S,5R)-9-amino-5-[[(4S,7R)-11-amino-7-[[(2S,5R)-5-carbamoyl-8-(diaminomethylideneamino)-3-oxooctan-2-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-6-[[(2R,5S)-2,7-dimethyl-5-(methylamino)-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid;N-[(2S)-1-[[(2R,3S,6R)-2-hydroxy-8-methyl-6-[[(2S,5R)-7-methyl-5-(methylcarbamoyl)-3-oxooctan-2-yl]carbamoyl]-4-oxononan-3-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]hexadecanamide
CID 159078563
(3S,6R)-10-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]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 159571889
(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)-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
(3S,6R)-10-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]-3-[[(2S,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S)-2-ethyl-4-methylpentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxooctanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-4-oxodecanoic acid;(2R,5S)-2-(4-aminobutyl)-N-[(3S)-7-amino-2-oxoheptan-3-yl]-5-[[(2R)-5-[[2-(hexadecanoylamino)acetyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-4-oxooctanediamide
CID 162147529
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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)?
The IUPAC name of (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid) (CID 158391670) is (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid).
What is the SMILES notation for (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)?
The canonical SMILES for (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid) is CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)[C@@H](C)O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC(CO)C(N)=O.CC(C)C[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CC(=O)O)[C@@H](C)O)Cc1ccc(O)cc1)C(N)=O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CO)C(=O)NC)[C@@H](C)O.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CO)C(=O)NC)[C@@H](C)O.
What is the InChIKey of (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)?
The InChIKey is GXAPAMYNYCVLNN-SFDYXWRXSA-N. The full InChI is InChI=1S/C77H121N15O19.C64H106N14O16.2C54H96N12O14/c1-43(2)31-51(73(109)92-60(35-47-15-8-7-9-16-47)66(101)40-53(42-93)70(81)106)38-65(100)59(32-44(3)4)91-71(107)49(17-10-12-28-78)36-62(97)57(19-14-30-87-77(84)85)88-74(110)52(34-48-20-23-54(95)24-21-48)39-64(99)58(25-27-68(80)103)89-72(108)50(22-26-67(79)102)37-63(98)56(18-11-13-29-86-76(82)83)90-75(111)55(46(6)94)41-61(96)45(5)33-69(104)105;1-35(2)26-42(58(68)90)32-54(85)49(27-36(3)4)78-59(91)40(12-7-9-23-65)30-51(82)47(14-11-25-74-64(71)72)75-61(93)43(29-39-15-18-44(80)19-16-39)33-53(84)48(20-22-56(67)87)76-60(92)41(17-21-55(66)86)31-52(83)46(13-8-10-24-73-63(69)70)77-62(94)45(38(6)79)34-50(81)37(5)28-57(88)89;2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-46(74)64-39(20-18-27-61-53(56)57)42(70)29-36(23-26-48(76)77)51(79)66-49(35(3)68)44(72)30-37(32-45(55)73)52(80)63-34(2)41(69)24-25-47(75)65-40(21-19-28-62-54(58)59)43(71)31-38(33-67)50(78)60-4/h7-9,15-16,20-21,23-24,43-46,49-53,55-60,93-95H,10-14,17-19,22,25-42,78H2,1-6H3,(H2,79,102)(H2,80,103)(H2,81,106)(H,88,110)(H,89,108)(H,90,111)(H,91,107)(H,92,109)(H,104,105)(H4,82,83,86)(H4,84,85,87);15-16,18-19,35-38,40-43,45-49,79-80H,7-14,17,20-34,65H2,1-6H3,(H2,66,86)(H2,67,87)(H2,68,90)(H,75,93)(H,76,92)(H,77,94)(H,78,91)(H,88,89)(H4,69,70,73)(H4,71,72,74);2*34-40,49,67-68H,5-33H2,1-4H3,(H2,55,73)(H,60,78)(H,63,80)(H,64,74)(H,65,75)(H,66,79)(H,76,77)(H4,56,57,61)(H4,58,59,62)/t45-,46+,49+,50+,51+,52+,53?,55-,56-,57-,58-,59-,60-;37-,38+,40+,41+,42+,43+,45-,46-,47-,48-,49-;34-,35+,36+,37-,38?,39-,40-,49-;34-,35+,36+,37-,38-,39-,40-,49-/m0000/s1.
What are the key properties of (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid)?
(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid) has a molecular weight of 5163.40 g/mol, XLogP of 1.19, 210 rotatable bonds, 58 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5S)-6-amino-5-(hydroxymethyl)-3,6-dioxo-1-phenylhexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;(3S,6S,7R)-6-[[(5S,8R)-11-amino-8-[[(4S,7R)-1-amino-8-[[(4S,7R)-11-amino-7-[[(4S,7R)-7-carbamoyl-2,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-5-oxoundecan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-1-(diaminomethylideneamino)-6,11-dioxoundecan-5-yl]carbamoyl]-7-hydroxy-3-methyl-4-oxooctanoic acid;bis((4R,7S)-4-[[(2R,3S,6S)-8-amino-6-[[(2S)-6-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-8-(methylamino)-5,8-dioxooctan-4-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2-hydroxy-4,8-dioxooctan-3-yl]carbamoyl]-10-(diaminomethylideneamino)-7-(hexadecanoylamino)-6-oxodecanoic acid) is sourced from PubChem (CID 158391670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).