(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

C226H384N40O48S4 — CID 157471493

About (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

(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 (PubChem CID 157471493) has the molecular formula C226H384N40O48S4 and a molecular weight of 4558.06 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157471493
• Molecular Formula: C226H384N40O48S4
• Molecular Weight: 4558.06 g/mol
• Exact Mass: 4554.77
• IUPAC Name: (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
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(=O)NC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@H](CCCCN)C(=O)NC.CSCC[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CCCCN)CC(C)C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.CSCC[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](C)CCCCN)CC(C)C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/2C67H114N14O16S.2C46H78N6O8S/c2*1-38(2)28-45(33-54(85)40(5)14-8-10-23-68)63(95)77-49(17-13-26-76-67(73)74)55(86)34-46(37-82)64(96)78-50(22-27-98-7)58(89)35-48(41(6)83)65(97)80-52(36-59(90)91)57(88)31-43(15-9-11-24-69)61(93)79-51(30-42-18-20-47(84)21-19-42)56(87)32-44(16-12-25-75-66(71)72)62(94)81-53(60(70)92)29-39(3)4;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-43(57)51-40(27-29-61-3)46(60)50-33-38(54)31-36(30-34-21-23-37(53)24-22-34)45(59)52-39(25-26-42(48)56)41(55)32-35(44(58)49-2)19-17-18-28-47/h2*18-21,38-41,43-46,48-53,82-84H,8-17,22-37,68-69H2,1-7H3,(H2,70,92)(H,77,95)(H,78,96)(H,79,93)(H,80,97)(H,81,94)(H,90,91)(H4,71,72,75)(H4,73,74,76);2*21-24,35-36,39-40,53H,4-20,25-33,47H2,1-3H3,(H2,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t40-,41+,43+,44+,45+,46-,48-,49-,50-,51-,52-,53-;40-,41-,43-,44-,45-,46+,48+,49+,50+,51+,52+,53+;35?,36-,39+,40+;35-,36+,39-,40-/m0110/s1
• InChIKey: BVBYXYAQZATZFS-LPSOVCRBSA-N
• XLogP: 11.92
• TPSA: 1585.30 Ų
• H-Bond Donors: 46
• H-Bond Acceptors: 60
• Rotatable Bonds: 186
• Heavy Atoms: 318
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4558.06
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	46
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)CC(CCCCN)C(=O)NC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@H](CCCCN)C(=O)NC.CSCC[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CCCCN)CC(C)C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.CSCC[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@H](C)CCCCN)CC(C)C)C(=O)C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.

What is the InChIKey of (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?

The InChIKey is BVBYXYAQZATZFS-LPSOVCRBSA-N. The full InChI is InChI=1S/2C67H114N14O16S.2C46H78N6O8S/c2*1-38(2)28-45(33-54(85)40(5)14-8-10-23-68)63(95)77-49(17-13-26-76-67(73)74)55(86)34-46(37-82)64(96)78-50(22-27-98-7)58(89)35-48(41(6)83)65(97)80-52(36-59(90)91)57(88)31-43(15-9-11-24-69)61(93)79-51(30-42-18-20-47(84)21-19-42)56(87)32-44(16-12-25-75-66(71)72)62(94)81-53(60(70)92)29-39(3)4;2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-43(57)51-40(27-29-61-3)46(60)50-33-38(54)31-36(30-34-21-23-37(53)24-22-34)45(59)52-39(25-26-42(48)56)41(55)32-35(44(58)49-2)19-17-18-28-47/h2*18-21,38-41,43-46,48-53,82-84H,8-17,22-37,68-69H2,1-7H3,(H2,70,92)(H,77,95)(H,78,96)(H,79,93)(H,80,97)(H,81,94)(H,90,91)(H4,71,72,75)(H4,73,74,76);2*21-24,35-36,39-40,53H,4-20,25-33,47H2,1-3H3,(H2,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t40-,41+,43+,44+,45+,46-,48-,49-,50-,51-,52-,53-;40-,41-,43-,44-,45-,46+,48+,49+,50+,51+,52+,53+;35?,36-,39+,40+;35-,36+,39-,40-/m0110/s1.

What are the key properties of (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?

(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 has a molecular weight of 4558.06 g/mol, XLogP of 11.92, 186 rotatable bonds, 46 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157471493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).