(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)

C213H355N49O56 — CID 162204240

IUPAC(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)
SMILESCCCCCCCCCCCCCCCC(=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.C[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCCN)C(N)=O)[C@@H](C)O.C[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C54H80N12O14.2C54H96N12O14.C51H83N13O14/c1-30(23-48(75)76)42(69)29-38(31(2)67)52(80)66-39(11-6-7-21-62-53(58)59)43(70)26-34(15-19-46(55)73)50(78)65-41(18-20-47(56)74)45(72)28-36(25-33-13-16-37(68)17-14-33)51(79)64-40(12-8-22-63-54(60)61)44(71)27-35(49(57)77)24-32-9-4-3-5-10-32;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;1-28(22-45(73)74)39(67)27-35(29(2)65)49(78)64-36(9-4-6-20-60-50(56)57)41(69)25-32(13-17-43(53)71)47(76)63-38(16-18-44(54)72)42(70)26-33(23-30-11-14-34(66)15-12-30)48(77)62-37(10-7-21-61-51(58)59)40(68)24-31(46(55)75)8-3-5-19-52/h3-5,9-10,13-14,16-17,30-31,34-36,38-41,67-68H,6-8,11-12,15,18-29H2,1-2H3,(H2,55,73)(H2,56,74)(H2,57,77)(H,64,79)(H,65,78)(H,66,80)(H,75,76)(H4,58,59,62)(H4,60,61,63);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);11-12,14-15,28-29,31-33,35-38,65-66H,3-10,13,16-27,52H2,1-2H3,(H2,53,71)(H2,54,72)(H2,55,75)(H,62,77)(H,63,76)(H,64,78)(H,73,74)(H4,56,57,60)(H4,58,59,61)/t30-,31+,34+,35+,36+,38-,39-,40-,41-;34-,35+,36+,37-,38?,39-,40-,49-;34-,35+,36+,37-,38-,39-,40-,49-;28-,29+,31?,32+,33+,35-,36-,37-,38-/m0000/s1
InChIKeyZRZCPPBZHLWGCE-GUIQMZRBSA-N
MW4498.47 g/mol
LogP-2.30
Rot. Bonds182

About (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)

(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) (PubChem CID 162204240) has the molecular formula C213H355N49O56 and a molecular weight of 4498.47 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID162204240
Molecular FormulaC213H355N49O56
Molecular Weight4498.47 g/mol
Exact Mass4495.64
IUPAC Name(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)
SMILESCCCCCCCCCCCCCCCC(=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.C[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCCN)C(N)=O)[C@@H](C)O.C[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIInChI=1S/C54H80N12O14.2C54H96N12O14.C51H83N13O14/c1-30(23-48(75)76)42(69)29-38(31(2)67)52(80)66-39(11-6-7-21-62-53(58)59)43(70)26-34(15-19-46(55)73)50(78)65-41(18-20-47(56)74)45(72)28-36(25-33-13-16-37(68)17-14-33)51(79)64-40(12-8-22-63-54(60)61)44(71)27-35(49(57)77)24-32-9-4-3-5-10-32;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;1-28(22-45(73)74)39(67)27-35(29(2)65)49(78)64-36(9-4-6-20-60-50(56)57)41(69)25-32(13-17-43(53)71)47(76)63-38(16-18-44(54)72)42(70)26-33(23-30-11-14-34(66)15-12-30)48(77)62-37(10-7-21-61-51(58)59)40(68)24-31(46(55)75)8-3-5-19-52/h3-5,9-10,13-14,16-17,30-31,34-36,38-41,67-68H,6-8,11-12,15,18-29H2,1-2H3,(H2,55,73)(H2,56,74)(H2,57,77)(H,64,79)(H,65,78)(H,66,80)(H,75,76)(H4,58,59,62)(H4,60,61,63);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);11-12,14-15,28-29,31-33,35-38,65-66H,3-10,13,16-27,52H2,1-2H3,(H2,53,71)(H2,54,72)(H2,55,75)(H,62,77)(H,63,76)(H,64,78)(H,73,74)(H4,56,57,60)(H4,58,59,61)/t30-,31+,34+,35+,36+,38-,39-,40-,41-;34-,35+,36+,37-,38?,39-,40-,49-;34-,35+,36+,37-,38-,39-,40-,49-;28-,29+,31?,32+,33+,35-,36-,37-,38-/m0000/s1
InChIKeyZRZCPPBZHLWGCE-GUIQMZRBSA-N
XLogP-2.30
TPSA1935.70 Ų
H-Bond Donors53
H-Bond Acceptors61
Rotatable Bonds182
Heavy Atoms318
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004498.47
LogP ≤ 5-2.30
H-Bond Donors ≤ 553
H-Bond Acceptors ≤ 1061

Analyze (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) with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(4S,7R)-11-amino-4-[[(2S,5S)-5-[[(2R,5S)-5-[[(2S,5S)-2-benzyl-5-(hexadecanoylamino)-6-methyl-4-oxoheptanoyl]amino]-8-(diaminomethylideneamino)-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-4-oxohexanoyl]amino]-7-methyl-5-oxoundecanoic acid
CID 58070978
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
(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
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
4-[6-(4-aminobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-21-(diaminomethylideneamino)-3-(1-hydroxyethyl)-18-methyl-2,5,8,11,14,17-hexaoxohenicosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid;N-[34-amino-6,9-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-2-hydroxy-21-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-4,7,10,13,16,19,22,25,28-nonaoxo-30-propanoyltetratriacontan-3-yl]-5-methylhexanamide
CID 161311506
(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
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S)-1-carboxy-3-oxopentan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-hydroxy-5-(methylamino)-4-oxohexanoyl]amino]-5-oxoundecanoic acid;N-[(3R)-1-[[(3S,6R)-6-benzyl-7-[[(4S,7S)-1-(diaminomethylideneamino)-7-(hydroxymethyl)-5,8-dioxononan-4-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexadecanamide;(2S,5S)-2-[(2S)-butan-2-yl]-5-[[(2S,3S)-2,3-dimethylpentanoyl]amino]-4-oxo-6-phenylhexanamide
CID 161259610

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)-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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is 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.C[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CC(CCCCN)C(N)=O)[C@@H](C)O.C[C@@H](CC(=O)O)C(=O)C[C@H](C(=O)N[C@@H](CCCCN=C(N)N)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](Cc1ccccc1)C(N)=O)[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)-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)?
The InChIKey is ZRZCPPBZHLWGCE-GUIQMZRBSA-N. The full InChI is InChI=1S/C54H80N12O14.2C54H96N12O14.C51H83N13O14/c1-30(23-48(75)76)42(69)29-38(31(2)67)52(80)66-39(11-6-7-21-62-53(58)59)43(70)26-34(15-19-46(55)73)50(78)65-41(18-20-47(56)74)45(72)28-36(25-33-13-16-37(68)17-14-33)51(79)64-40(12-8-22-63-54(60)61)44(71)27-35(49(57)77)24-32-9-4-3-5-10-32;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;1-28(22-45(73)74)39(67)27-35(29(2)65)49(78)64-36(9-4-6-20-60-50(56)57)41(69)25-32(13-17-43(53)71)47(76)63-38(16-18-44(54)72)42(70)26-33(23-30-11-14-34(66)15-12-30)48(77)62-37(10-7-21-61-51(58)59)40(68)24-31(46(55)75)8-3-5-19-52/h3-5,9-10,13-14,16-17,30-31,34-36,38-41,67-68H,6-8,11-12,15,18-29H2,1-2H3,(H2,55,73)(H2,56,74)(H2,57,77)(H,64,79)(H,65,78)(H,66,80)(H,75,76)(H4,58,59,62)(H4,60,61,63);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);11-12,14-15,28-29,31-33,35-38,65-66H,3-10,13,16-27,52H2,1-2H3,(H2,53,71)(H2,54,72)(H2,55,75)(H,62,77)(H,63,76)(H,64,78)(H,73,74)(H4,56,57,60)(H4,58,59,61)/t30-,31+,34+,35+,36+,38-,39-,40-,41-;34-,35+,36+,37-,38?,39-,40-,49-;34-,35+,36+,37-,38-,39-,40-,49-;28-,29+,31?,32+,33+,35-,36-,37-,38-/m0000/s1.
What are the key properties of (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)?
(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) has a molecular weight of 4498.47 g/mol, XLogP of -2.30, 182 rotatable bonds, 53 hydrogen bond donors, and 61 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)-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) is sourced from PubChem (CID 162204240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).