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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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 167637004) 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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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)[C@H]2CC[C@@H]1C2)[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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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 OPSJAOUFZGWZAT-COEQEBLNSA-N. The full InChI is InChI=1S/C139H212N22O36.C94H133N9O28S/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;1-8-53(4)86(82(117)41-62(34-58-19-26-67(108)27-20-58)89(126)98-74(33-52(2)3)78(113)39-63(43-84(120)121)88(125)97-54(5)15-12-13-31-95)102-91(128)65(48-104)42-79(114)75(36-59-21-28-68(109)29-22-59)99-90(127)64(44-85(122)123)40-80(115)77(49-105)101-93(130)73(56(7)107)46-81(116)76(35-57-16-10-9-11-17-57)100-92(129)72(55(6)106)45-70(111)47-96-87(124)60(24-30-83(118)119)38-71(112)51-132-50-69(110)18-14-32-103-66-25-23-61(37-66)94(103)131/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);9-11,16-17,19-22,26-29,52-56,60-66,72-77,86,104-109H,8,12-15,18,23-25,30-51,95H2,1-7H3,(H,96,124)(H,97,125)(H,98,126)(H,99,127)(H,100,129)(H,101,130)(H,102,128)(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-,65-,66+,72-,73-,74-,75-,76-,77-,86-/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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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 4636.54 g/mol, XLogP of 6.29, 163 rotatable bonds, 40 hydrogen bond donors, and 61 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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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 167637004), 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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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	167637004
Molecular Formula	C233H345N31O64S
Molecular Weight	4636.54 g/mol
Exact Mass	4633.44
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)-4-oxo-5-[2-oxo-5-[(1R,4S)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]pentyl]sulfanylpentanoyl]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)[C@H]2CC[C@@H]1C2)[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.C94H133N9O28S/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;1-8-53(4)86(82(117)41-62(34-58-19-26-67(108)27-20-58)89(126)98-74(33-52(2)3)78(113)39-63(43-84(120)121)88(125)97-54(5)15-12-13-31-95)102-91(128)65(48-104)42-79(114)75(36-59-21-28-68(109)29-22-59)99-90(127)64(44-85(122)123)40-80(115)77(49-105)101-93(130)73(56(7)107)46-81(116)76(35-57-16-10-9-11-17-57)100-92(129)72(55(6)106)45-70(111)47-96-87(124)60(24-30-83(118)119)38-71(112)51-132-50-69(110)18-14-32-103-66-25-23-61(37-66)94(103)131/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);9-11,16-17,19-22,26-29,52-56,60-66,72-77,86,104-109H,8,12-15,18,23-25,30-51,95H2,1-7H3,(H,96,124)(H,97,125)(H,98,126)(H,99,127)(H,100,129)(H,101,130)(H,102,128)(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-,65-,66+,72-,73-,74-,75-,76-,77-,86-/m10/s1
InChIKey	OPSJAOUFZGWZAT-COEQEBLNSA-N
XLogP	6.29
TPSA	1525.42 Å²
H-Bond Donors	40
H-Bond Acceptors	61
Rotatable Bonds	163
Heavy Atoms	329
Complexity	—

Rule	Value
MW ≤ 500	4636.54
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	61

Molecular Properties

Lipinski Rule of Five

Related Compounds

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