(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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic acid

C215H305N29O61 — CID 167584534

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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic acid (PubChem CID 167584534) has the molecular formula C215H305N29O61 and a molecular weight of 4271.95 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic acid
• PubChem CID: 167584534
• Molecular Formula: C215H305N29O61
• Molecular Weight: 4271.95 g/mol
• Exact Mass: 4269.17
• 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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)CC(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(CC(=O)CNC(=O)C(CCC(=O)O)CC(=O)CC(=O)CCCN1C(=O)c2ccc(C)cc2C1=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.C96H129N9O29/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;1-9-54(5)87(83(119)42-62(36-59-21-26-66(110)27-22-59)90(128)100-75(34-52(2)3)79(115)40-63(44-85(122)123)89(127)99-55(6)16-13-14-32-97)104-92(130)65(50-106)43-80(116)76(38-60-23-28-67(111)29-24-60)101-91(129)64(45-86(124)125)41-81(117)78(51-107)103-94(132)73(57(8)109)48-82(118)77(37-58-17-11-10-12-18-58)102-93(131)72(56(7)108)47-70(114)49-98-88(126)61(25-31-84(120)121)39-69(113)46-68(112)19-15-33-105-95(133)71-30-20-53(4)35-74(71)96(105)134/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);10-12,17-18,20-24,26-30,35,52,54-57,61-65,72-73,75-78,87,106-111H,9,13-16,19,25,31-34,36-51,97H2,1-8H3,(H,98,126)(H,99,127)(H,100,128)(H,101,129)(H,102,131)(H,103,132)(H,104,130)(H,120,121)(H,122,123)(H,124,125)/t67-,68-,70+,71+,73-,74-,75?,76-,78+,81+,83+,84+,85+,86+,87+,88+,89?,90+,91+,92+;54-,55+,56+,57+,61?,62+,63-,64-,65-,72?,73-,75-,76-,77-,78-,87-/m10/s1
• InChIKey: HPPYTRNPMAFYRU-IHPOIYJESA-N
• XLogP: 2.64
• TPSA: 1460.98 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 59
• Rotatable Bonds: 142
• Heavy Atoms: 305
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4271.95
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	59

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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic acid (CID 167584534) 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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)CC(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(CC(=O)CNC(=O)C(CCC(=O)O)CC(=O)CC(=O)CCCN1C(=O)c2ccc(C)cc2C1=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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic acid?

The InChIKey is HPPYTRNPMAFYRU-IHPOIYJESA-N. The full InChI is InChI=1S/C119H176N20O32.C96H129N9O29/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;1-9-54(5)87(83(119)42-62(36-59-21-26-66(110)27-22-59)90(128)100-75(34-52(2)3)79(115)40-63(44-85(122)123)89(127)99-55(6)16-13-14-32-97)104-92(130)65(50-106)43-80(116)76(38-60-23-28-67(111)29-24-60)101-91(129)64(45-86(124)125)41-81(117)78(51-107)103-94(132)73(57(8)109)48-82(118)77(37-58-17-11-10-12-18-58)102-93(131)72(56(7)108)47-70(114)49-98-88(126)61(25-31-84(120)121)39-69(113)46-68(112)19-15-33-105-95(133)71-30-20-53(4)35-74(71)96(105)134/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);10-12,17-18,20-24,26-30,35,52,54-57,61-65,72-73,75-78,87,106-111H,9,13-16,19,25,31-34,36-51,97H2,1-8H3,(H,98,126)(H,99,127)(H,100,128)(H,101,129)(H,102,131)(H,103,132)(H,104,130)(H,120,121)(H,122,123)(H,124,125)/t67-,68-,70+,71+,73-,74-,75?,76-,78+,81+,83+,84+,85+,86+,87+,88+,89?,90+,91+,92+;54-,55+,56+,57+,61?,62+,63-,64-,65-,72?,73-,75-,76-,77-,78-,87-/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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic acid has a molecular weight of 4271.95 g/mol, XLogP of 2.64, 142 rotatable bonds, 37 hydrogen bond donors, and 59 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;(4R)-4-[[(4S,5R)-4-[[(2S,5S,6R)-5-[[(2S,5S)-6-[[(2S,5S)-6-[[(3S,4S,7R)-8-[[(4S,7S)-8-[[(2R)-6-aminohexan-2-yl]amino]-7-(carboxymethyl)-2-methyl-5,8-dioxooctan-4-yl]amino]-7-[(4-hydroxyphenyl)methyl]-3-methyl-5,8-dioxooctan-4-yl]amino]-5-(hydroxymethyl)-1-(4-hydroxyphenyl)-3,6-dioxohexan-2-yl]amino]-5-(carboxymethyl)-1-hydroxy-3,6-dioxohexan-2-yl]carbamoyl]-6-hydroxy-3-oxo-1-phenylheptan-2-yl]carbamoyl]-5-hydroxy-2-oxohexyl]carbamoyl]-11-(5-methyl-1,3-dioxoisoindol-2-yl)-6,8-dioxoundecanoic acid is sourced from PubChem (CID 167584534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).