2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid

C70H102N20O19S2 — CID 155516308

About 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid

2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid (PubChem CID 155516308) has the molecular formula C70H102N20O19S2 and a molecular weight of 1591.84 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
• PubChem CID: 155516308
• Molecular Formula: C70H102N20O19S2
• Molecular Weight: 1591.84 g/mol
• Exact Mass: 1590.71
• IUPAC Name: 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
• InChI: InChI=1S/C70H102N20O19S2/c71-24-6-4-14-42-59(99)85-48(35-91)62(102)80-43(15-5-7-25-72)67(107)90-29-11-19-53(90)69(109)89-28-10-18-52(89)66(106)82-45(32-54(73)93)61(101)87-50-37-111-110-36-49(63(103)81-44(60(100)79-42)30-39-20-22-40(92)23-21-39)86-58(98)41(16-8-26-76-70(74)75)78-55(94)34-77-57(97)46(33-56(95)96)83-65(105)51-17-9-27-88(51)68(108)47(84-64(50)104)31-38-12-2-1-3-13-38/h1-3,12-13,20-23,41-53,91-92H,4-11,14-19,24-37,71-72H2,(H2,73,93)(H,77,97)(H,78,94)(H,79,100)(H,80,102)(H,81,103)(H,82,106)(H,83,105)(H,84,104)(H,85,99)(H,86,98)(H,87,101)(H,95,96)(H4,74,75,76)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1
• InChIKey: UJAPWTVZDUAEPB-JUNIVEESSA-N
• XLogP: -6.82
• TPSA: 618.32 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.84
LogP ≤ 5	-6.82
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid (CID 155516308) is 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid is NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid?

The InChIKey is UJAPWTVZDUAEPB-JUNIVEESSA-N. The full InChI is InChI=1S/C70H102N20O19S2/c71-24-6-4-14-42-59(99)85-48(35-91)62(102)80-43(15-5-7-25-72)67(107)90-29-11-19-53(90)69(109)89-28-10-18-52(89)66(106)82-45(32-54(73)93)61(101)87-50-37-111-110-36-49(63(103)81-44(60(100)79-42)30-39-20-22-40(92)23-21-39)86-58(98)41(16-8-26-76-70(74)75)78-55(94)34-77-57(97)46(33-56(95)96)83-65(105)51-17-9-27-88(51)68(108)47(84-64(50)104)31-38-12-2-1-3-13-38/h1-3,12-13,20-23,41-53,91-92H,4-11,14-19,24-37,71-72H2,(H2,73,93)(H,77,97)(H,78,94)(H,79,100)(H,80,102)(H,81,103)(H,82,106)(H,83,105)(H,84,104)(H,85,99)(H,86,98)(H,87,101)(H,95,96)(H4,74,75,76)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1.

What are the key properties of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid?

2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid has a molecular weight of 1591.84 g/mol, XLogP of -6.82, 21 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid is sourced from PubChem (CID 155516308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).