(2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid

C48H79N11O19 — CID 163054798

About (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid

(2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid (PubChem CID 163054798) has the molecular formula C48H79N11O19 and a molecular weight of 1114.22 g/mol. Its IUPAC name is (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid
• PubChem CID: 163054798
• Molecular Formula: C48H79N11O19
• Molecular Weight: 1114.22 g/mol
• Exact Mass: 1113.56
• IUPAC Name: (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid
• SMILES: CCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N2CC[C@H](O)[C@@H]2C(=O)N[C@@H]([C@@H](O)C(=O)O)C(=O)O1
• InChI: InChI=1S/C48H79N11O19/c1-4-5-6-7-8-9-10-11-12-15-26-22-31(63)55-32(25(3)61)40(68)52-24(2)43(71)58-20-14-17-29(58)39(67)53-27(16-13-19-51-48(49)50)38(66)56-33(36(64)45(73)74)41(69)54-28(23-60)44(72)59-21-18-30(62)35(59)42(70)57-34(47(77)78-26)37(65)46(75)76/h24-30,32-37,60-62,64-65H,4-23H2,1-3H3,(H,52,68)(H,53,67)(H,54,69)(H,55,63)(H,56,66)(H,57,70)(H,73,74)(H,75,76)(H4,49,50,51)/t24-,25+,26-,27+,28+,29-,30+,32-,33-,34+,35-,36-,37-/m1/s1
• InChIKey: PEBYLDKPVXXCJK-JVYUVWMBSA-N
• XLogP: -5.58
• TPSA: 481.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.22
LogP ≤ 5	-5.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid?

The IUPAC name of (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid (CID 163054798) is (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid.

What is the SMILES notation for (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid?

The canonical SMILES for (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid is CCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]([C@@H](O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N2CC[C@H](O)[C@@H]2C(=O)N[C@@H]([C@@H](O)C(=O)O)C(=O)O1.

What is the InChIKey of (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid?

The InChIKey is PEBYLDKPVXXCJK-JVYUVWMBSA-N. The full InChI is InChI=1S/C48H79N11O19/c1-4-5-6-7-8-9-10-11-12-15-26-22-31(63)55-32(25(3)61)40(68)52-24(2)43(71)58-20-14-17-29(58)39(67)53-27(16-13-19-51-48(49)50)38(66)56-33(36(64)45(73)74)41(69)54-28(23-60)44(72)59-21-18-30(62)35(59)42(70)57-34(47(77)78-26)37(65)46(75)76/h24-30,32-37,60-62,64-65H,4-23H2,1-3H3,(H,52,68)(H,53,67)(H,54,69)(H,55,63)(H,56,66)(H,57,70)(H,73,74)(H,75,76)(H4,49,50,51)/t24-,25+,26-,27+,28+,29-,30+,32-,33-,34+,35-,36-,37-/m1/s1.

What are the key properties of (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid?

(2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid has a molecular weight of 1114.22 g/mol, XLogP of -5.58, 20 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,6R,9S,12R,18R,21R,25R,28S,31R,32S)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-32-hydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-undecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 163054798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).