2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide

C73H110N22O17S2 — CID 155523651

IUPAC2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC(CCCCN=C(N)N)C(=O)N2
InChIInChI=1S/C73H110N22O17S2/c1-3-40(2)58-68(109)91-52-39-114-113-38-51(90-60(101)44(18-8-10-28-80-72(76)77)83-57(99)36-82-59(100)48(35-56(75)98)87-66(107)53-20-12-30-93(53)70(111)49(88-65(52)106)34-41-15-5-4-6-16-41)64(105)86-47(33-42-23-25-43(97)26-24-42)62(103)84-45(17-7-9-27-74)61(102)89-50(37-96)63(104)85-46(19-11-29-81-73(78)79)69(110)95-32-14-22-55(95)71(112)94-31-13-21-54(94)67(108)92-58/h4-6,15-16,23-26,40,44-55,58,96-97H,3,7-14,17-22,27-39,74H2,1-2H3,(H2,75,98)(H,82,100)(H,83,99)(H,84,103)(H,85,104)(H,86,105)(H,87,107)(H,88,106)(H,89,102)(H,90,101)(H,91,109)(H,92,108)(H4,76,77,80)(H4,78,79,81)/t40-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
InChIKeyBMNOGZVJJVUIJW-MDADATPPSA-N
MW1631.95 g/mol
LogP-5.94
Rot. Bonds22

About 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide

2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide (PubChem CID 155523651) has the molecular formula C73H110N22O17S2 and a molecular weight of 1631.95 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide.

Molecular Properties

Compound Name2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide
PubChem CID155523651
Molecular FormulaC73H110N22O17S2
Molecular Weight1631.95 g/mol
Exact Mass1630.79
IUPAC Name2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC(CCCCN=C(N)N)C(=O)N2
InChIInChI=1S/C73H110N22O17S2/c1-3-40(2)58-68(109)91-52-39-114-113-38-51(90-60(101)44(18-8-10-28-80-72(76)77)83-57(99)36-82-59(100)48(35-56(75)98)87-66(107)53-20-12-30-93(53)70(111)49(88-65(52)106)34-41-15-5-4-6-16-41)64(105)86-47(33-42-23-25-43(97)26-24-42)62(103)84-45(17-7-9-27-74)61(102)89-50(37-96)63(104)85-46(19-11-29-81-73(78)79)69(110)95-32-14-22-55(95)71(112)94-31-13-21-54(94)67(108)92-58/h4-6,15-16,23-26,40,44-55,58,96-97H,3,7-14,17-22,27-39,74H2,1-2H3,(H2,75,98)(H,82,100)(H,83,99)(H,84,103)(H,85,104)(H,86,105)(H,87,107)(H,88,106)(H,89,102)(H,90,101)(H,91,109)(H,92,108)(H4,76,77,80)(H4,78,79,81)/t40-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
InChIKeyBMNOGZVJJVUIJW-MDADATPPSA-N
XLogP-5.94
TPSA619.40 Ų
H-Bond Donors19
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001631.95
LogP ≤ 5-5.94
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1022

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'}

Analyze 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide?
The IUPAC name of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide (CID 155523651) is 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide.
What is the SMILES notation for 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide?
The canonical SMILES for 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NC(CCCCN=C(N)N)C(=O)N2.
What is the InChIKey of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide?
The InChIKey is BMNOGZVJJVUIJW-MDADATPPSA-N. The full InChI is InChI=1S/C73H110N22O17S2/c1-3-40(2)58-68(109)91-52-39-114-113-38-51(90-60(101)44(18-8-10-28-80-72(76)77)83-57(99)36-82-59(100)48(35-56(75)98)87-66(107)53-20-12-30-93(53)70(111)49(88-65(52)106)34-41-15-5-4-6-16-41)64(105)86-47(33-42-23-25-43(97)26-24-42)62(103)84-45(17-7-9-27-74)61(102)89-50(37-96)63(104)85-46(19-11-29-81-73(78)79)69(110)95-32-14-22-55(95)71(112)94-31-13-21-54(94)67(108)92-58/h4-6,15-16,23-26,40,44-55,58,96-97H,3,7-14,17-22,27-39,74H2,1-2H3,(H2,75,98)(H,82,100)(H,83,99)(H,84,103)(H,85,104)(H,86,105)(H,87,107)(H,88,106)(H,89,102)(H,90,101)(H,91,109)(H,92,108)(H4,76,77,80)(H4,78,79,81)/t40-,44?,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1.
What are the key properties of 2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide?
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide has a molecular weight of 1631.95 g/mol, XLogP of -5.94, 22 rotatable bonds, 19 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,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4-[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-19-[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]acetamide is sourced from PubChem (CID 155523651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).