(2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide

C208H319N27O35 — CID 160802187

About (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide

(2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide (PubChem CID 160802187) has the molecular formula C208H319N27O35 and a molecular weight of 3757.99 g/mol. Its IUPAC name is (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide
• PubChem CID: 160802187
• Molecular Formula: C208H319N27O35
• Molecular Weight: 3757.99 g/mol
• Exact Mass: 3755.40
• IUPAC Name: (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)CCCCCCCNC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)CC(=O)C2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C84H147N13O19.C73H99N7O8.C51H73N7O8/c1-15-54(10)75(95-82(111)65-29-23-39-97(65)84(113)74(53(8)9)94-77(106)56(12)17-3)70(102)47-58(14)79(108)92-63(31-33-72(88)104)68(100)49-60(27-19-21-35-86)81(110)90-37-25-41-115-43-45-116-44-42-114-40-24-36-89-80(109)59(26-18-20-34-85)48-67(99)62(30-32-71(87)103)91-78(107)57(13)46-66(98)61(51(4)5)50-69(101)64-28-22-38-96(64)83(112)73(52(6)7)93-76(105)55(11)16-2;1-5-50(2)68(83)76-65(57-41-25-14-26-42-57)73(88)80-48-30-44-60(80)69(84)77-66(63(53-33-17-10-18-34-53)54-35-19-11-20-36-54)61(81)45-27-7-6-8-28-46-75-71(86)67(64(55-37-21-12-22-38-55)56-39-23-13-24-40-56)78-70(85)59-43-29-47-79(59)72(87)58(49-62(82)51(3)74-4)52-31-15-9-16-32-52;1-5-34(2)46(61)55-40-23-13-15-26-53-47(62)39(30-36-18-8-6-9-19-36)33-45(60)42-24-16-28-57(42)50(65)38(32-44(59)35(3)52-4)22-12-14-27-54-48(63)41(31-37-20-10-7-11-21-37)56-49(64)43-25-17-29-58(43)51(40)66/h51-65,73-75H,15-50,85-86H2,1-14H3,(H2,87,103)(H2,88,104)(H,89,109)(H,90,110)(H,91,107)(H,92,108)(H,93,105)(H,94,106)(H,95,111);10-13,17-24,33-40,50-52,57-60,63-67,74H,5-9,14-16,25-32,41-49H2,1-4H3,(H,75,86)(H,76,83)(H,77,84)(H,78,85);6-11,18-21,34-35,38-43,52H,5,12-17,22-33H2,1-4H3,(H,53,62)(H,54,63)(H,55,61)(H,56,64)/t54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,73-,74?,75-;50-,51+,58+,59?,60+,65+,66-,67+;34-,35+,38-,39-,40+,41+,42?,43+/m011/s1
• InChIKey: SDFNKDMIZOEQKB-UNLRQRBWSA-N
• XLogP: 18.58
• TPSA: 901.96 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 39
• Rotatable Bonds: 106
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3757.99
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide?

The IUPAC name of (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide (CID 160802187) is (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide.

What is the SMILES notation for (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide?

The canonical SMILES for (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](CCCCN)C(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCN)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H](CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)CCCCCCCNC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.CC[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)CC(=O)C2CCCN2C(=O)[C@@H](CC(=O)[C@H](C)NC)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide?

The InChIKey is SDFNKDMIZOEQKB-UNLRQRBWSA-N. The full InChI is InChI=1S/C84H147N13O19.C73H99N7O8.C51H73N7O8/c1-15-54(10)75(95-82(111)65-29-23-39-97(65)84(113)74(53(8)9)94-77(106)56(12)17-3)70(102)47-58(14)79(108)92-63(31-33-72(88)104)68(100)49-60(27-19-21-35-86)81(110)90-37-25-41-115-43-45-116-44-42-114-40-24-36-89-80(109)59(26-18-20-34-85)48-67(99)62(30-32-71(87)103)91-78(107)57(13)46-66(98)61(51(4)5)50-69(101)64-28-22-38-96(64)83(112)73(52(6)7)93-76(105)55(11)16-2;1-5-50(2)68(83)76-65(57-41-25-14-26-42-57)73(88)80-48-30-44-60(80)69(84)77-66(63(53-33-17-10-18-34-53)54-35-19-11-20-36-54)61(81)45-27-7-6-8-28-46-75-71(86)67(64(55-37-21-12-22-38-55)56-39-23-13-24-40-56)78-70(85)59-43-29-47-79(59)72(87)58(49-62(82)51(3)74-4)52-31-15-9-16-32-52;1-5-34(2)46(61)55-40-23-13-15-26-53-47(62)39(30-36-18-8-6-9-19-36)33-45(60)42-24-16-28-57(42)50(65)38(32-44(59)35(3)52-4)22-12-14-27-54-48(63)41(31-37-20-10-7-11-21-37)56-49(64)43-25-17-29-58(43)51(40)66/h51-65,73-75H,15-50,85-86H2,1-14H3,(H2,87,103)(H2,88,104)(H,89,109)(H,90,110)(H,91,107)(H,92,108)(H,93,105)(H,94,106)(H,95,111);10-13,17-24,33-40,50-52,57-60,63-67,74H,5-9,14-16,25-32,41-49H2,1-4H3,(H,75,86)(H,76,83)(H,77,84)(H,78,85);6-11,18-21,34-35,38-43,52H,5,12-17,22-33H2,1-4H3,(H,53,62)(H,54,63)(H,55,61)(H,56,64)/t54-,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65-,73-,74?,75-;50-,51+,58+,59?,60+,65+,66-,67+;34-,35+,38-,39-,40+,41+,42?,43+/m011/s1.

What are the key properties of (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide?

(2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide has a molecular weight of 3757.99 g/mol, XLogP of 18.58, 106 rotatable bonds, 21 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[3-[2-[2-[3-[[(2R,5S)-8-amino-2-(4-aminobutyl)-5-[[(2R,5S,6S)-2,6-dimethyl-5-[[(2S)-1-[3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxooctanoyl]amino]-4,8-dioxooctanoyl]amino]propoxy]ethoxy]ethoxy]propyl]-2-(4-aminobutyl)-5-[[(2R,5S)-2-methyl-7-[(2S)-1-[(2S)-3-methyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]-4,7-dioxo-5-propan-2-ylheptanoyl]amino]-4-oxooctanediamide;1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[[(9S)-9-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-8-oxo-10,10-diphenyldecyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;(2R)-N-[(3R,10S,13S,19S,26R)-10,26-dibenzyl-3-[(3S)-3-(methylamino)-2-oxobutyl]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24-pentazatricyclo[27.3.0.013,17]dotriacontan-19-yl]-2-methylbutanamide is sourced from PubChem (CID 160802187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).