2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide

C69H99N19O19S2 — CID 122192778

About 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide

2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide (PubChem CID 122192778) has the molecular formula C69H99N19O19S2 and a molecular weight of 1562.80 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide
• PubChem CID: 122192778
• Molecular Formula: C69H99N19O19S2
• Molecular Weight: 1562.80 g/mol
• Exact Mass: 1561.68
• IUPAC Name: 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
• InChI: InChI=1S/C69H99N19O19S2/c1-5-34(2)53-63(102)81-45-32-108-109-33-46(82-64(103)54(35(3)90)83-52(94)30-75-56(95)41(28-50(70)92)77-61(100)47-16-10-24-86(47)67(106)43(29-51(71)93)79-59(45)98)60(99)85-55(36(4)91)65(104)76-40(15-9-23-74-69(72)73)57(96)80-44(31-89)58(97)78-42(27-37-19-21-39(22-20-37)38-13-7-6-8-14-38)66(105)88-26-12-18-49(88)68(107)87-25-11-17-48(87)62(101)84-53/h6-8,13-14,19-22,34-36,40-49,53-55,89-91H,5,9-12,15-18,23-33H2,1-4H3,(H2,70,92)(H2,71,93)(H,75,95)(H,76,104)(H,77,100)(H,78,97)(H,79,98)(H,80,96)(H,81,102)(H,82,103)(H,83,94)(H,84,101)(H,85,99)(H4,72,73,74)/t34-,35+,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-/m0/s1
• InChIKey: KZRXATFICMEBMV-FLOFSASPSA-N
• XLogP: -7.15
• TPSA: 592.30 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1562.80
LogP ≤ 5	-7.15
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide?

The IUPAC name of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide (CID 122192778) is 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide.

What is the SMILES notation for 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide?

The canonical SMILES for 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide?

The InChIKey is KZRXATFICMEBMV-FLOFSASPSA-N. The full InChI is InChI=1S/C69H99N19O19S2/c1-5-34(2)53-63(102)81-45-32-108-109-33-46(82-64(103)54(35(3)90)83-52(94)30-75-56(95)41(28-50(70)92)77-61(100)47-16-10-24-86(47)67(106)43(29-51(71)93)79-59(45)98)60(99)85-55(36(4)91)65(104)76-40(15-9-23-74-69(72)73)57(96)80-44(31-89)58(97)78-42(27-37-19-21-39(22-20-37)38-13-7-6-8-14-38)66(105)88-26-12-18-49(88)68(107)87-25-11-17-48(87)62(101)84-53/h6-8,13-14,19-22,34-36,40-49,53-55,89-91H,5,9-12,15-18,23-33H2,1-4H3,(H2,70,92)(H2,71,93)(H,75,95)(H,76,104)(H,77,100)(H,78,97)(H,79,98)(H,80,96)(H,81,102)(H,82,103)(H,83,94)(H,84,101)(H,85,99)(H4,72,73,74)/t34-,35+,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-,55-/m0/s1.

What are the key properties of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide?

2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide has a molecular weight of 1562.80 g/mol, XLogP of -7.15, 16 rotatable bonds, 18 hydrogen bond donors, and 22 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)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-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]acetamide is sourced from PubChem (CID 122192778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).