Question 1

What is the IUPAC name of (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?

Accepted Answer

The IUPAC name of (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) is (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.

Question 2

What is the SMILES notation for (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?

Accepted Answer

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

Question 3

What is the InChIKey of (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?

Accepted Answer

The InChIKey is JPPDRADQKYVAHA-HPALYADYSA-N. The full InChI is InChI=1S/2C67H114N14O16S.C44H75N5O7S.C44H72N4O8S/c1-38(2)28-45(60(70)92)33-53(85)50(17-13-26-76-67(73)74)78-64(96)46(30-42-18-20-48(84)21-19-42)34-54(86)49(16-9-11-24-69)77-65(97)47(36-58(90)91)35-57(89)59(41(6)83)81-63(95)44(22-27-98-7)32-56(88)52(37-82)80-62(94)43(15-12-25-75-66(71)72)31-55(87)51(29-39(3)4)79-61(93)40(5)14-8-10-23-68;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;1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-41(53)49-39(26-28-57-4)44(56)47-32-38(51)30-36(29-34-22-24-37(50)25-23-34)43(55)48-33(2)40(52)31-35(42(54)46-3)20-18-19-27-45;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-42(54)47-36(28-29-57-4)39(51)25-27-43(55)48-37(30-33-20-23-35(49)24-21-33)40(52)31-34(22-26-41(45)53)44(56)46-32(3)38(50)6-2/h18-21,38-41,43-47,49-52,59,82-84H,8-17,22-37,68-69H2,1-7H3,(H2,70,92)(H,77,97)(H,78,96)(H,79,93)(H,80,94)(H,81,95)(H,90,91)(H4,71,72,75)(H4,73,74,76);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);22-25,33,35-36,39,50H,5-21,26-32,45H2,1-4H3,(H,46,54)(H,47,56)(H,48,55)(H,49,53);20-21,23-24,32,34,36-37,49H,5-19,22,25-31H2,1-4H3,(H2,45,53)(H,46,56)(H,47,54)(H,48,55)/t40-,41+,43+,44+,45+,46+,47-,49-,50-,51-,52-,59-;40-,41+,43+,44+,45+,46-,48-,49-,50-,51-,52-,53-;33-,35?,36+,39-;32-,34+,36-,37-/m0000/s1.

Question 4

What are the key properties of (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?

Accepted Answer

(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 has a molecular weight of 4442.92 g/mol, XLogP of 13.94, 180 rotatable bonds, 43 hydrogen bond donors, and 58 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (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 is sourced from PubChem (CID 158986196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(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
PubChem CID	158986196
Molecular Formula	C222H375N37O47S4
Molecular Weight	4442.92 g/mol
Exact Mass	4439.70
IUPAC Name	(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
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)CC.CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)CC(CCCCN)C(=O)NC.CSCC[C@H](CC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CC(C)C)C(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.C44H75N5O7S.C44H72N4O8S/c1-38(2)28-45(60(70)92)33-53(85)50(17-13-26-76-67(73)74)78-64(96)46(30-42-18-20-48(84)21-19-42)34-54(86)49(16-9-11-24-69)77-65(97)47(36-58(90)91)35-57(89)59(41(6)83)81-63(95)44(22-27-98-7)32-56(88)52(37-82)80-62(94)43(15-12-25-75-66(71)72)31-55(87)51(29-39(3)4)79-61(93)40(5)14-8-10-23-68;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;1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-41(53)49-39(26-28-57-4)44(56)47-32-38(51)30-36(29-34-22-24-37(50)25-23-34)43(55)48-33(2)40(52)31-35(42(54)46-3)20-18-19-27-45;1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-42(54)47-36(28-29-57-4)39(51)25-27-43(55)48-37(30-33-20-23-35(49)24-21-33)40(52)31-34(22-26-41(45)53)44(56)46-32(3)38(50)6-2/h18-21,38-41,43-47,49-52,59,82-84H,8-17,22-37,68-69H2,1-7H3,(H2,70,92)(H,77,97)(H,78,96)(H,79,93)(H,80,94)(H,81,95)(H,90,91)(H4,71,72,75)(H4,73,74,76);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);22-25,33,35-36,39,50H,5-21,26-32,45H2,1-4H3,(H,46,54)(H,47,56)(H,48,55)(H,49,53);20-21,23-24,32,34,36-37,49H,5-19,22,25-31H2,1-4H3,(H2,45,53)(H,46,56)(H,47,54)(H,48,55)/t40-,41+,43+,44+,45+,46+,47-,49-,50-,51-,52-,59-;40-,41+,43+,44+,45+,46-,48-,49-,50-,51-,52-,53-;33-,35?,36+,39-;32-,34+,36-,37-/m0000/s1
InChIKey	JPPDRADQKYVAHA-HPALYADYSA-N
XLogP	13.94
TPSA	1504.16 Å²
H-Bond Donors	43
H-Bond Acceptors	58
Rotatable Bonds	180
Heavy Atoms	310
Complexity	—

Rule	Value
MW ≤ 500	4442.92
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	43
H-Bond Acceptors ≤ 10	58

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions