(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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic acid

C210H305N29O60S — CID 167539420

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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic acid (PubChem CID 167539420) has the molecular formula C210H305N29O60S and a molecular weight of 4227.96 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic acid
• PubChem CID: 167539420
• Molecular Formula: C210H305N29O60S
• Molecular Weight: 4227.96 g/mol
• Exact Mass: 4225.14
• 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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(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)CCCCCCN1C(=O)CSC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)CC(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.C91H129N9O28S/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;1-8-52(4)83(78(113)41-60(35-57-22-27-64(105)28-23-57)86(123)95-70(34-51(2)3)74(109)39-61(43-81(117)118)85(122)94-53(5)18-15-16-32-92)99-88(125)63(48-101)42-75(110)71(37-58-24-29-65(106)30-25-58)96-87(124)62(44-82(119)120)40-76(111)73(49-102)98-90(127)69(55(7)104)46-77(112)72(36-56-19-12-11-13-20-56)97-89(126)68(54(6)103)45-67(108)47-93-84(121)59(26-31-80(115)116)38-66(107)21-14-9-10-17-33-100-79(114)50-129-91(100)128/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);11-13,19-20,22-25,27-30,51-55,59-63,68-73,83,101-106H,8-10,14-18,21,26,31-50,92H2,1-7H3,(H,93,121)(H,94,122)(H,95,123)(H,96,124)(H,97,126)(H,98,127)(H,99,125)(H,115,116)(H,117,118)(H,119,120)/t67-,68-,70+,71+,73-,74-,75?,76-,78+,81+,83+,84+,85+,86+,87+,88+,89?,90+,91+,92+;52-,53+,54+,55+,59+,60?,61-,62-,63-,68-,69-,70-,71-,72-,73-,83?/m10/s1
• InChIKey: AZANFKOCEBOPHC-RSWKETHPSA-N
• XLogP: 2.95
• TPSA: 1443.91 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 59
• Rotatable Bonds: 143
• Heavy Atoms: 300
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4227.96
LogP ≤ 5	2.95
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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic acid (CID 167539420) 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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(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)CCCCCCN1C(=O)CSC1=O)[C@@H](C)O)[C@@H](C)O)C(=O)CC(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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic acid?

The InChIKey is AZANFKOCEBOPHC-RSWKETHPSA-N. The full InChI is InChI=1S/C119H176N20O32.C91H129N9O28S/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;1-8-52(4)83(78(113)41-60(35-57-22-27-64(105)28-23-57)86(123)95-70(34-51(2)3)74(109)39-61(43-81(117)118)85(122)94-53(5)18-15-16-32-92)99-88(125)63(48-101)42-75(110)71(37-58-24-29-65(106)30-25-58)96-87(124)62(44-82(119)120)40-76(111)73(49-102)98-90(127)69(55(7)104)46-77(112)72(36-56-19-12-11-13-20-56)97-89(126)68(54(6)103)45-67(108)47-93-84(121)59(26-31-80(115)116)38-66(107)21-14-9-10-17-33-100-79(114)50-129-91(100)128/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);11-13,19-20,22-25,27-30,51-55,59-63,68-73,83,101-106H,8-10,14-18,21,26,31-50,92H2,1-7H3,(H,93,121)(H,94,122)(H,95,123)(H,96,124)(H,97,126)(H,98,127)(H,99,125)(H,115,116)(H,117,118)(H,119,120)/t67-,68-,70+,71+,73-,74-,75?,76-,78+,81+,83+,84+,85+,86+,87+,88+,89?,90+,91+,92+;52-,53+,54+,55+,59+,60?,61-,62-,63-,68-,69-,70-,71-,72-,73-,83?/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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic acid has a molecular weight of 4227.96 g/mol, XLogP of 2.95, 143 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]-12-(2,4-dioxo-1,3-thiazolidin-3-yl)-6-oxododecanoic acid is sourced from PubChem (CID 167539420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).