2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid

C69H110N18O18S2 — CID 52950179

About 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid

2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid (PubChem CID 52950179) has the molecular formula C69H110N18O18S2 and a molecular weight of 1543.88 g/mol. Its IUPAC name is 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid
• PubChem CID: 52950179
• Molecular Formula: C69H110N18O18S2
• Molecular Weight: 1543.88 g/mol
• Exact Mass: 1542.77
• IUPAC Name: 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(CCS)C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCS)C1=O
• InChI: InChI=1S/C69H110N18O18S2/c1-6-39(3)55-67(104)84(30-32-107)36-52(91)76-46(33-42-17-9-8-10-18-42)65(102)85-26-14-21-48(85)61(98)78-45(34-54(93)94)58(95)74-35-51(90)75-44(20-13-25-73-69(71)72)64(101)83(29-31-106)37-53(92)80-57(41(5)89)63(100)77-43(19-11-12-24-70)59(96)79-47(38-88)60(97)81-56(40(4)7-2)68(105)87-28-16-23-50(87)66(103)86-27-15-22-49(86)62(99)82-55/h8-10,17-18,39-41,43-50,55-57,88-89,106-107H,6-7,11-16,19-38,70H2,1-5H3,(H,74,95)(H,75,90)(H,76,91)(H,77,100)(H,78,98)(H,79,96)(H,80,92)(H,81,97)(H,82,99)(H,93,94)(H4,71,72,73)/t39-,40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,55-,56-,57-/m0/s1
• InChIKey: RIDJXJRLTADMIK-SZNQZTGKSA-N
• XLogP: -5.15
• TPSA: 531.63 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.88
LogP ≤ 5	-5.15
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid?

The IUPAC name of 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid (CID 52950179) is 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid.

What is the SMILES notation for 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid?

The canonical SMILES for 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)CN(CCS)C(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCS)C1=O.

What is the InChIKey of 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid?

The InChIKey is RIDJXJRLTADMIK-SZNQZTGKSA-N. The full InChI is InChI=1S/C69H110N18O18S2/c1-6-39(3)55-67(104)84(30-32-107)36-52(91)76-46(33-42-17-9-8-10-18-42)65(102)85-26-14-21-48(85)61(98)78-45(34-54(93)94)58(95)74-35-51(90)75-44(20-13-25-73-69(71)72)64(101)83(29-31-106)37-53(92)80-57(41(5)89)63(100)77-43(19-11-12-24-70)59(96)79-47(38-88)60(97)81-56(40(4)7-2)68(105)87-28-16-23-50(87)66(103)86-27-15-22-49(86)62(99)82-55/h8-10,17-18,39-41,43-50,55-57,88-89,106-107H,6-7,11-16,19-38,70H2,1-5H3,(H,74,95)(H,75,90)(H,76,91)(H,77,100)(H,78,98)(H,79,96)(H,80,92)(H,81,97)(H,82,99)(H,93,94)(H4,71,72,73)/t39-,40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,55-,56-,57-/m0/s1.

What are the key properties of 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid?

2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid has a molecular weight of 1543.88 g/mol, XLogP of -5.15, 22 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,7S,10S,16S,22S,25S,31S,37S,40S,43S,46S)-40-(4-aminobutyl)-16-benzyl-10,46-bis[(2S)-butan-2-yl]-31-[3-(diaminomethylideneamino)propyl]-37-[(1R)-1-hydroxyethyl]-43-(hydroxymethyl)-2,8,11,14,17,23,26,29,32,35,38,41,44,47-tetradecaoxo-12,33-bis(2-sulfanylethyl)-3,9,12,15,18,24,27,30,33,36,39,42,45,48-tetradecazatetracyclo[46.3.0.03,7.018,22]henpentacontan-25-yl]acetic acid is sourced from PubChem (CID 52950179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).