(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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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

C210H303N29O62S2 — CID 167540318

About (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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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

(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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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 167540318) has the molecular formula C210H303N29O62S2 and a molecular weight of 4290.01 g/mol. Its IUPAC name 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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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.

Molecular Properties

• 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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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: 167540318
• Molecular Formula: C210H303N29O62S2
• Molecular Weight: 4290.01 g/mol
• Exact Mass: 4287.09
• 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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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: CC(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NC(C)(C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCCC1C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C.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)CS(=O)CC(=O)CCCN1C(=O)CSC1=O)[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/C119H176N20O32.C91H127N9O30S2/c1-64(2)45-75(109(162)127-70(10)93(145)36-38-102(154)125-60-103(155)136-41-22-31-90(136)115(168)134-88(63-142)114(167)133-87(62-141)113(166)126-59-79(144)47-68(8)116(169)138-43-23-32-91(138)118(171)139-44-24-33-92(139)117(170)137-42-21-30-89(137)98(150)54-78(61-140)111(164)129-83(105(123)158)29-19-20-40-120)52-95(147)84(46-65(3)4)130-110(163)76(51-77-58-124-82-28-18-17-27-80(77)82)53-96(148)86(57-101(122)153)132-112(165)81(66(5)6)56-97(149)85(50-72-25-15-14-16-26-72)131-108(161)74(35-39-104(156)157)55-99(151)119(12,13)135-106(159)67(7)48-94(146)71(11)128-107(160)73(49-69(9)143)34-37-100(121)152;1-8-51(4)83(78(114)38-59(32-56-19-24-63(105)25-20-56)86(124)95-70(31-50(2)3)74(110)36-60(40-81(118)119)85(123)94-52(5)15-12-13-29-92)99-88(126)62(45-101)39-75(111)71(34-57-21-26-64(106)27-22-57)96-87(125)61(41-82(120)121)37-76(112)73(46-102)98-90(128)69(54(7)104)43-77(113)72(33-55-16-10-9-11-17-55)97-89(127)68(53(6)103)42-66(108)44-93-84(122)58(23-28-80(116)117)35-67(109)49-132(130)48-65(107)18-14-30-100-79(115)47-131-91(100)129/h14-18,25-28,58,64-68,70-71,73-76,78,81,83-92,124,140-142H,19-24,29-57,59-63,120H2,1-13H3,(H2,121,152)(H2,122,153)(H2,123,158)(H,125,154)(H,126,166)(H,127,162)(H,128,160)(H,129,164)(H,130,163)(H,131,161)(H,132,165)(H,133,167)(H,134,168)(H,135,159)(H,156,157);9-11,16-17,19-22,24-27,50-54,58-62,68-73,83,101-106H,8,12-15,18,23,28-49,92H2,1-7H3,(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,126)(H,116,117)(H,118,119)(H,120,121)/t67-,68-,70+,71+,73-,74-,75-,76-,78+,81+,83+,84+,85+,86+,87+,88+,89?,90+,91+,92+;51-,52+,53+,54+,58+,59+,60-,61-,62-,68-,69-,70-,71-,72-,73-,83-,132?/m10/s1
• InChIKey: BCFOKDDNGQORFO-BECCCDLBSA-N
• XLogP: 1.09
• TPSA: 1478.05 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 61
• Rotatable Bonds: 144
• Heavy Atoms: 303
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4290.01
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	61

Frequently Asked Questions

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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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?

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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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 167540318) 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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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.

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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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?

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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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 CC(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NC(C)(C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)CCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)C[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCCC1C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C.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)CS(=O)CC(=O)CCCN1C(=O)CSC1=O)[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.

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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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?

The InChIKey is BCFOKDDNGQORFO-BECCCDLBSA-N. The full InChI is InChI=1S/C119H176N20O32.C91H127N9O30S2/c1-64(2)45-75(109(162)127-70(10)93(145)36-38-102(154)125-60-103(155)136-41-22-31-90(136)115(168)134-88(63-142)114(167)133-87(62-141)113(166)126-59-79(144)47-68(8)116(169)138-43-23-32-91(138)118(171)139-44-24-33-92(139)117(170)137-42-21-30-89(137)98(150)54-78(61-140)111(164)129-83(105(123)158)29-19-20-40-120)52-95(147)84(46-65(3)4)130-110(163)76(51-77-58-124-82-28-18-17-27-80(77)82)53-96(148)86(57-101(122)153)132-112(165)81(66(5)6)56-97(149)85(50-72-25-15-14-16-26-72)131-108(161)74(35-39-104(156)157)55-99(151)119(12,13)135-106(159)67(7)48-94(146)71(11)128-107(160)73(49-69(9)143)34-37-100(121)152;1-8-51(4)83(78(114)38-59(32-56-19-24-63(105)25-20-56)86(124)95-70(31-50(2)3)74(110)36-60(40-81(118)119)85(123)94-52(5)15-12-13-29-92)99-88(126)62(45-101)39-75(111)71(34-57-21-26-64(106)27-22-57)96-87(125)61(41-82(120)121)37-76(112)73(46-102)98-90(128)69(54(7)104)43-77(113)72(33-55-16-10-9-11-17-55)97-89(127)68(53(6)103)42-66(108)44-93-84(122)58(23-28-80(116)117)35-67(109)49-132(130)48-65(107)18-14-30-100-79(115)47-131-91(100)129/h14-18,25-28,58,64-68,70-71,73-76,78,81,83-92,124,140-142H,19-24,29-57,59-63,120H2,1-13H3,(H2,121,152)(H2,122,153)(H2,123,158)(H,125,154)(H,126,166)(H,127,162)(H,128,160)(H,129,164)(H,130,163)(H,131,161)(H,132,165)(H,133,167)(H,134,168)(H,135,159)(H,156,157);9-11,16-17,19-22,24-27,50-54,58-62,68-73,83,101-106H,8,12-15,18,23,28-49,92H2,1-7H3,(H,93,122)(H,94,123)(H,95,124)(H,96,125)(H,97,127)(H,98,128)(H,99,126)(H,116,117)(H,118,119)(H,120,121)/t67-,68-,70+,71+,73-,74-,75-,76-,78+,81+,83+,84+,85+,86+,87+,88+,89?,90+,91+,92+;51-,52+,53+,54+,58+,59+,60-,61-,62-,68-,69-,70-,71-,72-,73-,83-,132?/m10/s1.

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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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?

(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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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 4290.01 g/mol, XLogP of 1.09, 144 rotatable bonds, 37 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

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-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]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-(2,4-dioxo-1,3-thiazolidin-3-yl)-2-oxopentyl]sulfinyl-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 167540318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).