Question 1

What is the IUPAC name of (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

Accepted Answer

The IUPAC name of (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid (CID 167620988) is (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid.

Question 2

What is the SMILES notation for (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

Accepted Answer

The canonical SMILES for (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)CC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)CC(=O)C(C)(C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)CC(C)=O)C(C)C)Cc1c[nH]c2ccccc12)CC(C)C)C(N)=O)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CSCC(=O)CCCN1C(=O)CCN1C)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCN.

Question 3

What is the InChIKey of (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

Accepted Answer

The InChIKey is MKVMSNMDVVXSQK-NCEYUVAQSA-N. The full InChI is InChI=1S/C139H212N22O36.C92H132N10O28S/c1-15-16-17-18-19-20-21-22-23-24-25-26-30-48-120(177)149-99(138(196)197)51-54-118(175)143-57-34-33-43-98(123(142)181)150-131(189)104(78-163)156-134(192)107-45-36-59-159(107)136(194)109-47-38-61-161(109)137(195)108-46-37-60-160(108)135(193)84(9)64-94(166)75-146-130(188)103(77-162)154-132(190)105(79-164)155-133(191)106-44-35-58-158(106)121(178)76-145-119(176)55-52-110(167)86(11)147-127(185)91(62-80(2)3)69-112(169)100(63-81(4)5)151-128(186)92(68-93-74-144-97-42-32-31-41-95(93)97)70-113(170)102(73-117(141)174)153-129(187)96(82(6)7)72-114(171)101(67-88-39-28-27-29-40-88)152-126(184)90(50-56-122(179)180)71-115(172)139(13,14)157-124(182)83(8)65-111(168)87(12)148-125(183)89(66-85(10)165)49-53-116(140)173;1-9-53(4)85(80(116)41-61(35-58-20-25-65(107)26-21-58)88(126)96-72(34-52(2)3)76(112)39-62(43-83(120)121)87(125)95-54(5)16-13-14-31-93)100-90(128)64(48-103)42-77(113)73(37-59-22-27-66(108)28-23-59)97-89(127)63(44-84(122)123)40-78(114)75(49-104)99-92(130)71(56(7)106)46-79(115)74(36-57-17-11-10-12-18-57)98-91(129)70(55(6)105)45-68(110)47-94-86(124)60(24-29-82(118)119)38-69(111)51-131-50-67(109)19-15-32-102-81(117)30-33-101(102)8/h27-29,31-32,39-42,74,80-84,86-87,89-92,96,98-109,144,162-164H,15-26,30,33-38,43-73,75-79H2,1-14H3,(H2,140,173)(H2,141,174)(H2,142,181)(H,143,175)(H,145,176)(H,146,188)(H,147,185)(H,148,183)(H,149,177)(H,150,189)(H,151,186)(H,152,184)(H,153,187)(H,154,190)(H,155,191)(H,156,192)(H,157,182)(H,179,180)(H,196,197);10-12,17-18,20-23,25-28,52-56,60-64,70-75,85,103-108H,9,13-16,19,24,29-51,93H2,1-8H3,(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,129)(H,99,130)(H,100,128)(H,118,119)(H,120,121)(H,122,123)/t83-,84-,86+,87+,89-,90-,91-,92-,96+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+;53-,54+,55+,56+,60+,61+,62-,63-,64-,70-,71-,72-,73-,74-,75-,85-/m10/s1.

Question 4

What are the key properties of (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid?

Accepted Answer

(4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid has a molecular weight of 4625.52 g/mol, XLogP of 5.36, 163 rotatable bonds, 40 hydrogen bond donors, and 62 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid is sourced from PubChem (CID 167620988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
PubChem CID	167620988
Molecular Formula	C231H344N32O64S
Molecular Weight	4625.52 g/mol
Exact Mass	4622.44
IUPAC Name	(4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(2-methyl-5-oxopyrazolidin-1-yl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)CC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)CC(=O)C(C)(C)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)CC(C)=O)C(C)C)Cc1c[nH]c2ccccc12)CC(C)C)C(N)=O)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@H](CO)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(=O)O)CC(=O)CSCC(=O)CCCN1C(=O)CCN1C)[C@@H](C)O)[C@@H](C)O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@H](C)CCCCN
InChI	InChI=1S/C139H212N22O36.C92H132N10O28S/c1-15-16-17-18-19-20-21-22-23-24-25-26-30-48-120(177)149-99(138(196)197)51-54-118(175)143-57-34-33-43-98(123(142)181)150-131(189)104(78-163)156-134(192)107-45-36-59-159(107)136(194)109-47-38-61-161(109)137(195)108-46-37-60-160(108)135(193)84(9)64-94(166)75-146-130(188)103(77-162)154-132(190)105(79-164)155-133(191)106-44-35-58-158(106)121(178)76-145-119(176)55-52-110(167)86(11)147-127(185)91(62-80(2)3)69-112(169)100(63-81(4)5)151-128(186)92(68-93-74-144-97-42-32-31-41-95(93)97)70-113(170)102(73-117(141)174)153-129(187)96(82(6)7)72-114(171)101(67-88-39-28-27-29-40-88)152-126(184)90(50-56-122(179)180)71-115(172)139(13,14)157-124(182)83(8)65-111(168)87(12)148-125(183)89(66-85(10)165)49-53-116(140)173;1-9-53(4)85(80(116)41-61(35-58-20-25-65(107)26-21-58)88(126)96-72(34-52(2)3)76(112)39-62(43-83(120)121)87(125)95-54(5)16-13-14-31-93)100-90(128)64(48-103)42-77(113)73(37-59-22-27-66(108)28-23-59)97-89(127)63(44-84(122)123)40-78(114)75(49-104)99-92(130)71(56(7)106)46-79(115)74(36-57-17-11-10-12-18-57)98-91(129)70(55(6)105)45-68(110)47-94-86(124)60(24-29-82(118)119)38-69(111)51-131-50-67(109)19-15-32-102-81(117)30-33-101(102)8/h27-29,31-32,39-42,74,80-84,86-87,89-92,96,98-109,144,162-164H,15-26,30,33-38,43-73,75-79H2,1-14H3,(H2,140,173)(H2,141,174)(H2,142,181)(H,143,175)(H,145,176)(H,146,188)(H,147,185)(H,148,183)(H,149,177)(H,150,189)(H,151,186)(H,152,184)(H,153,187)(H,154,190)(H,155,191)(H,156,192)(H,157,182)(H,179,180)(H,196,197);10-12,17-18,20-23,25-28,52-56,60-64,70-75,85,103-108H,9,13-16,19,24,29-51,93H2,1-8H3,(H,94,124)(H,95,125)(H,96,126)(H,97,127)(H,98,129)(H,99,130)(H,100,128)(H,118,119)(H,120,121)(H,122,123)/t83-,84-,86+,87+,89-,90-,91-,92-,96+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+;53-,54+,55+,56+,60+,61+,62-,63-,64-,70-,71-,72-,73-,74-,75-,85-/m10/s1
InChIKey	MKVMSNMDVVXSQK-NCEYUVAQSA-N
XLogP	5.36
TPSA	1528.66 Å²
H-Bond Donors	40
H-Bond Acceptors	62
Rotatable Bonds	163
Heavy Atoms	328
Complexity	—

Rule	Value
MW ≤ 500	4625.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	62

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions