2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C125H171IN38O46S9 — CID 158082444

About 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 158082444) has the molecular formula C125H171IN38O46S9 and a molecular weight of 3357.47 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 158082444
• Molecular Formula: C125H171IN38O46S9
• Molecular Weight: 3357.47 g/mol
• Exact Mass: 3354.87
• IUPAC Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: CC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2.NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@H](C(=O)NCC(=O)O)CSCC(=O)N[C@@H](CC(=O)O)C(=O)N2.NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)O)CSCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C47H61N13O17S3.C40H59N13O13S3.C38H51IN12O16S3/c48-47(49)50-12-4-7-26-39(70)51-17-34(62)53-29(15-36(64)65)43(74)59-33-21-80-79-20-32(45(76)55-26)60-44(75)30(16-37(66)67)57-41(72)27(14-24-8-10-25(61)11-9-24)54-35(63)22-78-19-31(40(71)52-18-38(68)69)58-42(73)28(56-46(33)77)13-23-5-2-1-3-6-23;1-20(54)44-11-3-2-5-24-35(62)52-28-17-68-69-18-29(39(66)50-25(13-21-7-9-22(55)10-8-21)36(63)51-27(33(41)60)16-67-19-31(57)47-24)53-37(64)26(14-32(58)59)48-30(56)15-46-34(61)23(49-38(28)65)6-4-12-45-40(42)43;39-17-6-16(3-4-25(17)52)7-19-33(63)49-22(32(62)44-11-30(59)60)12-68-15-27(54)46-21(9-29(57)58)35(65)50-23-13-69-70-14-24(37(67)48-19)51-34(64)20(8-28(55)56)45-26(53)10-43-31(61)18(47-36(23)66)2-1-5-42-38(40)41/h1-3,5-6,8-11,26-33,61H,4,7,12-22H2,(H,51,70)(H,52,71)(H,53,62)(H,54,63)(H,55,76)(H,56,77)(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H4,48,49,50);7-10,23-29,55H,2-6,11-19H2,1H3,(H2,41,60)(H,44,54)(H,46,61)(H,47,57)(H,48,56)(H,49,65)(H,50,66)(H,51,63)(H,52,62)(H,53,64)(H,58,59)(H4,42,43,45);3-4,6,18-24,52H,1-2,5,7-15H2,(H,43,61)(H,44,62)(H,45,53)(H,46,54)(H,47,66)(H,48,67)(H,49,63)(H,50,65)(H,51,64)(H,55,56)(H,57,58)(H,59,60)(H4,40,41,42)/t26-,27+,28-,29-,30-,31-,32-,33-;23-,24-,25-,26-,27-,28-,29-;18-,19-,20-,21-,22-,23-,24-/m000/s1
• InChIKey: FNCQYWLNQGLEPU-NPCSHFSESA-N
• XLogP: -16.18
• TPSA: 1372.88 Ų
• H-Bond Donors: 45
• H-Bond Acceptors: 51
• Rotatable Bonds: 42
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3357.47
LogP ≤ 5	-16.18
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 158082444) is 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is CC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2.NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)N[C@H](C(=O)NCC(=O)O)CSCC(=O)N[C@@H](CC(=O)O)C(=O)N2.NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)O)CSCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is FNCQYWLNQGLEPU-NPCSHFSESA-N. The full InChI is InChI=1S/C47H61N13O17S3.C40H59N13O13S3.C38H51IN12O16S3/c48-47(49)50-12-4-7-26-39(70)51-17-34(62)53-29(15-36(64)65)43(74)59-33-21-80-79-20-32(45(76)55-26)60-44(75)30(16-37(66)67)57-41(72)27(14-24-8-10-25(61)11-9-24)54-35(63)22-78-19-31(40(71)52-18-38(68)69)58-42(73)28(56-46(33)77)13-23-5-2-1-3-6-23;1-20(54)44-11-3-2-5-24-35(62)52-28-17-68-69-18-29(39(66)50-25(13-21-7-9-22(55)10-8-21)36(63)51-27(33(41)60)16-67-19-31(57)47-24)53-37(64)26(14-32(58)59)48-30(56)15-46-34(61)23(49-38(28)65)6-4-12-45-40(42)43;39-17-6-16(3-4-25(17)52)7-19-33(63)49-22(32(62)44-11-30(59)60)12-68-15-27(54)46-21(9-29(57)58)35(65)50-23-13-69-70-14-24(37(67)48-19)51-34(64)20(8-28(55)56)45-26(53)10-43-31(61)18(47-36(23)66)2-1-5-42-38(40)41/h1-3,5-6,8-11,26-33,61H,4,7,12-22H2,(H,51,70)(H,52,71)(H,53,62)(H,54,63)(H,55,76)(H,56,77)(H,57,72)(H,58,73)(H,59,74)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H4,48,49,50);7-10,23-29,55H,2-6,11-19H2,1H3,(H2,41,60)(H,44,54)(H,46,61)(H,47,57)(H,48,56)(H,49,65)(H,50,66)(H,51,63)(H,52,62)(H,53,64)(H,58,59)(H4,42,43,45);3-4,6,18-24,52H,1-2,5,7-15H2,(H,43,61)(H,44,62)(H,45,53)(H,46,54)(H,47,66)(H,48,67)(H,49,63)(H,50,65)(H,51,64)(H,55,56)(H,57,58)(H,59,60)(H4,40,41,42)/t26-,27+,28-,29-,30-,31-,32-,33-;23-,24-,25-,26-,27-,28-,29-;18-,19-,20-,21-,22-,23-,24-/m000/s1.

What are the key properties of 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 3357.47 g/mol, XLogP of -16.18, 42 rotatable bonds, 45 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13S,16R,19S,25S)-4-(4-acetamidobutyl)-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid;2-[(1R,4S,7R,13R,16S,19R,22S,28S)-16-benzyl-4-(carboxymethyl)-13-(carboxymethylcarbamoyl)-28-[3-(diaminomethylideneamino)propyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,15,18,21,24,27,30-nonaoxo-11,32,33-trithia-2,5,8,14,17,20,23,26,29-nonazabicyclo[17.11.4]tetratriacontan-22-yl]acetic acid;2-[(1R,4S,10R,13S,16R,19S,25S)-4-(carboxymethyl)-10-(carboxymethylcarbamoyl)-25-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxy-3-iodophenyl)methyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 158082444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).