(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

C61H97F6N15O21 — CID 158542519

About (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158542519) has the molecular formula C61H97F6N15O21 and a molecular weight of 1490.52 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158542519
• Molecular Formula: C61H97F6N15O21
• Molecular Weight: 1490.52 g/mol
• Exact Mass: 1489.69
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H]([C@H](O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@H](C)O)C(=O)NCC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C57H95N15O17.2C2HF3O2/c1-11-17-33(64-47(79)32(58)22-26(3)4)48(80)72-42-45(31-18-14-13-15-19-31)89-56(88)36(25-73)67-54(86)41(44(77)46(59)78)68-37(75)24-63-51(83)39(30(10)74)70-52(84)38(29(9)12-2)69-49(81)34(20-16-21-62-57(60)61)65-50(82)35(23-27(5)6)66-53(85)40(71-55(42)87)43(76)28(7)8;2*3-2(4,5)1(6)7/h13-15,18-19,26-30,32-36,38-45,73-74,76-77H,11-12,16-17,20-25,58H2,1-10H3,(H2,59,78)(H,63,83)(H,64,79)(H,65,82)(H,66,85)(H,67,86)(H,68,75)(H,69,81)(H,70,84)(H,71,87)(H,72,80)(H4,60,61,62);2*(H,6,7)/t29-,30-,32+,33-,34+,35-,36-,38-,39-,40-,41-,42-,43+,44-,45+;;/m0../s1
• InChIKey: LNDXTDJVYBEYPE-HOQQHDIDSA-N
• XLogP: -4.41
• TPSA: 606.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.52
LogP ≤ 5	-4.41
H-Bond Donors ≤ 5	20
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (CID 158542519) is (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is CCC[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H]([C@H](O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@H](C)O)C(=O)NCC(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LNDXTDJVYBEYPE-HOQQHDIDSA-N. The full InChI is InChI=1S/C57H95N15O17.2C2HF3O2/c1-11-17-33(64-47(79)32(58)22-26(3)4)48(80)72-42-45(31-18-14-13-15-19-31)89-56(88)36(25-73)67-54(86)41(44(77)46(59)78)68-37(75)24-63-51(83)39(30(10)74)70-52(84)38(29(9)12-2)69-49(81)34(20-16-21-62-57(60)61)65-50(82)35(23-27(5)6)66-53(85)40(71-55(42)87)43(76)28(7)8;2*3-2(4,5)1(6)7/h13-15,18-19,26-30,32-36,38-45,73-74,76-77H,11-12,16-17,20-25,58H2,1-10H3,(H2,59,78)(H,63,83)(H,64,79)(H,65,82)(H,66,85)(H,67,86)(H,68,75)(H,69,81)(H,70,84)(H,71,87)(H,72,80)(H4,60,61,62);2*(H,6,7)/t29-,30-,32+,33-,34+,35-,36-,38-,39-,40-,41-,42-,43+,44-,45+;;/m0../s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

(2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1490.52 g/mol, XLogP of -4.41, 23 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-1-oxopentan-2-yl]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158542519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).