(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid

C317H433N45O40 — CID 158434168

About (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 158434168) has the molecular formula C317H433N45O40 and a molecular weight of 5514.23 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 158434168
• Molecular Formula: C317H433N45O40
• Molecular Weight: 5514.23 g/mol
• Exact Mass: 5510.32
• IUPAC Name: (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCN)C(=O)N1CCC(CC(=O)O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCc2[nH]ncc2C1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)NCc1cn2ccccc2n1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCN)C(=O)N1CCN(CC(=O)O)CC1.CCCC[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O.Cc1cnc(CNC(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)cn1
• InChI: InChI=1S/C45H60N6O5.C44H58N6O5.C40H52N6O4.2C38H52N6O4.C38H54N4O6.C37H52N6O6.C37H53N5O6/c1-32(2)26-39(49-42(54)36(27-33-14-6-3-7-15-33)30-40(52)38(47)28-34-16-8-4-9-17-34)41(53)29-35(18-12-13-23-46)43(55)50-24-21-45(22-25-50)44(56)48-31-51(45)37-19-10-5-11-20-37;1-30(2)25-38(47-42(53)34(26-31-13-5-3-6-14-31)29-40(51)36(46)27-32-15-7-4-8-16-32)41(52)28-33(17-11-12-22-45)43(54)49-23-20-35(21-24-49)50-39-19-10-9-18-37(39)48-44(50)55;1-28(2)21-35(37(48)24-31(17-9-11-19-41)39(49)43-26-33-27-46-20-12-10-18-38(46)44-33)45-40(50)32(22-29-13-5-3-6-14-29)25-36(47)34(42)23-30-15-7-4-8-16-30;1-26(2)19-34(36(46)22-29(15-9-10-17-39)38(48)44-18-16-33-31(25-44)24-41-43-33)42-37(47)30(20-27-11-5-3-6-12-27)23-35(45)32(40)21-28-13-7-4-8-14-28;1-26(2)18-34(36(46)21-30(16-10-11-17-39)37(47)43-25-32-24-41-27(3)23-42-32)44-38(48)31(19-28-12-6-4-7-13-28)22-35(45)33(40)20-29-14-8-5-9-15-29;1-26(2)20-33(35(44)24-30(14-9-17-39)38(48)42-18-15-29(16-19-42)23-36(45)46)41-37(47)31(21-27-10-5-3-6-11-27)25-34(43)32(40)22-28-12-7-4-8-13-28;1-2-3-17-30(33(45)23-27(16-10-19-41-37(39)40)35(47)43-20-11-18-31(43)36(48)49)42-34(46)28(21-25-12-6-4-7-13-25)24-32(44)29(38)22-26-14-8-5-9-15-26;1-26(2)20-32(34(44)23-29(14-9-15-38)37(48)42-18-16-41(17-19-42)25-35(45)46)40-36(47)30(21-27-10-5-3-6-11-27)24-33(43)31(39)22-28-12-7-4-8-13-28/h3-11,14-17,19-20,32,35-36,38-39H,12-13,18,21-31,46-47H2,1-2H3,(H,48,56)(H,49,54);3-10,13-16,18-19,30,33-36,38H,11-12,17,20-29,45-46H2,1-2H3,(H,47,53)(H,48,55);3-8,10,12-16,18,20,27-28,31-32,34-35H,9,11,17,19,21-26,41-42H2,1-2H3,(H,43,49)(H,45,50);3-8,11-14,24,26,29-30,32,34H,9-10,15-23,25,39-40H2,1-2H3,(H,41,43)(H,42,47);4-9,12-15,23-24,26,30-31,33-34H,10-11,16-22,25,39-40H2,1-3H3,(H,43,47)(H,44,48);3-8,10-13,26,29-33H,9,14-25,39-40H2,1-2H3,(H,41,47)(H,45,46);4-9,12-15,27-31H,2-3,10-11,16-24,38H2,1H3,(H,42,46)(H,48,49)(H4,39,40,41);3-8,10-13,26,29-32H,9,14-25,38-39H2,1-2H3,(H,40,47)(H,45,46)/t35-,36-,38+,39+;33-,34-,36+,38+;31-,32-,34+,35+;29-,30-,32+,34+;30-,31-,33+,34+;30-,31?,32+,33+;27-,28-,29+,30+,31+;29-,30-,31+,32+/m00000000/s1
• InChIKey: CRUFKDAQSRLDLY-MCPUKSJGSA-N
• XLogP: 31.33
• TPSA: 1397.71 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 61
• Rotatable Bonds: 162
• Heavy Atoms: 402
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5514.23
LogP ≤ 5	31.33
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	61

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid (CID 158434168) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCN)C(=O)N1CCC(CC(=O)O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCc2[nH]ncc2C1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)NCc1cn2ccccc2n1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCN)C(=O)N1CCN(CC(=O)O)CC1.CCCC[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O.Cc1cnc(CNC(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)cn1.

What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CRUFKDAQSRLDLY-MCPUKSJGSA-N. The full InChI is InChI=1S/C45H60N6O5.C44H58N6O5.C40H52N6O4.2C38H52N6O4.C38H54N4O6.C37H52N6O6.C37H53N5O6/c1-32(2)26-39(49-42(54)36(27-33-14-6-3-7-15-33)30-40(52)38(47)28-34-16-8-4-9-17-34)41(53)29-35(18-12-13-23-46)43(55)50-24-21-45(22-25-50)44(56)48-31-51(45)37-19-10-5-11-20-37;1-30(2)25-38(47-42(53)34(26-31-13-5-3-6-14-31)29-40(51)36(46)27-32-15-7-4-8-16-32)41(52)28-33(17-11-12-22-45)43(54)49-23-20-35(21-24-49)50-39-19-10-9-18-37(39)48-44(50)55;1-28(2)21-35(37(48)24-31(17-9-11-19-41)39(49)43-26-33-27-46-20-12-10-18-38(46)44-33)45-40(50)32(22-29-13-5-3-6-14-29)25-36(47)34(42)23-30-15-7-4-8-16-30;1-26(2)19-34(36(46)22-29(15-9-10-17-39)38(48)44-18-16-33-31(25-44)24-41-43-33)42-37(47)30(20-27-11-5-3-6-12-27)23-35(45)32(40)21-28-13-7-4-8-14-28;1-26(2)18-34(36(46)21-30(16-10-11-17-39)37(47)43-25-32-24-41-27(3)23-42-32)44-38(48)31(19-28-12-6-4-7-13-28)22-35(45)33(40)20-29-14-8-5-9-15-29;1-26(2)20-33(35(44)24-30(14-9-17-39)38(48)42-18-15-29(16-19-42)23-36(45)46)41-37(47)31(21-27-10-5-3-6-11-27)25-34(43)32(40)22-28-12-7-4-8-13-28;1-2-3-17-30(33(45)23-27(16-10-19-41-37(39)40)35(47)43-20-11-18-31(43)36(48)49)42-34(46)28(21-25-12-6-4-7-13-25)24-32(44)29(38)22-26-14-8-5-9-15-26;1-26(2)20-32(34(44)23-29(14-9-15-38)37(48)42-18-16-41(17-19-42)25-35(45)46)40-36(47)30(21-27-10-5-3-6-11-27)24-33(43)31(39)22-28-12-7-4-8-13-28/h3-11,14-17,19-20,32,35-36,38-39H,12-13,18,21-31,46-47H2,1-2H3,(H,48,56)(H,49,54);3-10,13-16,18-19,30,33-36,38H,11-12,17,20-29,45-46H2,1-2H3,(H,47,53)(H,48,55);3-8,10,12-16,18,20,27-28,31-32,34-35H,9,11,17,19,21-26,41-42H2,1-2H3,(H,43,49)(H,45,50);3-8,11-14,24,26,29-30,32,34H,9-10,15-23,25,39-40H2,1-2H3,(H,41,43)(H,42,47);4-9,12-15,23-24,26,30-31,33-34H,10-11,16-22,25,39-40H2,1-3H3,(H,43,47)(H,44,48);3-8,10-13,26,29-33H,9,14-25,39-40H2,1-2H3,(H,41,47)(H,45,46);4-9,12-15,27-31H,2-3,10-11,16-24,38H2,1H3,(H,42,46)(H,48,49)(H4,39,40,41);3-8,10-13,26,29-32H,9,14-25,38-39H2,1-2H3,(H,40,47)(H,45,46)/t35-,36-,38+,39+;33-,34-,36+,38+;31-,32-,34+,35+;29-,30-,32+,34+;30-,31-,33+,34+;30-,31?,32+,33+;27-,28-,29+,30+,31+;29-,30-,31+,32+/m00000000/s1.

What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid?

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 5514.23 g/mol, XLogP of 31.33, 162 rotatable bonds, 33 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide;2-[4-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperazin-1-yl]acetic acid;2-[1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(3-aminopropyl)-7-methyl-4-oxooctanoyl]piperidin-4-yl]acetic acid;(2R)-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxononanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158434168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).