(2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid

C50H83N11O20 — CID 154497245

About (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid

(2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid (PubChem CID 154497245) has the molecular formula C50H83N11O20 and a molecular weight of 1158.27 g/mol. Its IUPAC name is (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-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: (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid
• PubChem CID: 154497245
• Molecular Formula: C50H83N11O20
• Molecular Weight: 1158.27 g/mol
• Exact Mass: 1157.58
• IUPAC Name: (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid
• SMILES: CCCCCCCCCCCCC[C@H]1CC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N2CC[C@H](O)[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/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)/t25-,26+,27+,28+,29-,30+,31-,33+,34-,35-,36-,37-,38+,39-/m1/s1
• InChIKey: SFQAAZYFEPVWTC-VICDXMHHSA-N
• XLogP: -5.83
• TPSA: 501.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.27
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

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 (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-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 (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid (CID 154497245) is (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-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 (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-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 (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid is CCCCCCCCCCCCC[C@H]1CC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C)C(=O)N2CC[C@H](O)[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 (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-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 SFQAAZYFEPVWTC-VICDXMHHSA-N. The full InChI is InChI=1S/C50H83N11O20/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-23-32(66)57-33(26(3)63)41(70)54-25(2)45(74)60-21-18-30(64)36(60)43(72)55-28(17-15-20-53-50(51)52)40(69)58-34(38(67)47(76)77)42(71)56-29(24-62)46(75)61-22-19-31(65)37(61)44(73)59-35(49(80)81-27)39(68)48(78)79/h25-31,33-39,62-65,67-68H,4-24H2,1-3H3,(H,54,70)(H,55,72)(H,56,71)(H,57,66)(H,58,69)(H,59,73)(H,76,77)(H,78,79)(H4,51,52,53)/t25-,26+,27+,28+,29-,30+,31-,33+,34-,35-,36-,37-,38+,39-/m1/s1.

What are the key properties of (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-26-oxa-1,4,7,10,16,19,22,29-octazatricyclo[29.3.0.012,16]tetratriacontan-6-yl]-2-hydroxyacetic acid?

(2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-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 1158.27 g/mol, XLogP of -5.83, 22 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R,6R,9S,12R,13S,18R,21S,25S,28R,31R,32R)-28-[(R)-carboxy(hydroxy)methyl]-9-[3-(diaminomethylideneamino)propyl]-13,32-dihydroxy-21-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,17,20,23,27,30-nonaoxo-25-tridecyl-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 154497245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).