(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)

C63H103F6N15O19 — CID 24880303

About (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 24880303) has the molecular formula C63H103F6N15O19 and a molecular weight of 1488.59 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 24880303
• Molecular Formula: C63H103F6N15O19
• Molecular Weight: 1488.59 g/mol
• Exact Mass: 1487.75
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C59H101N15O15.2C2HF3O2/c1-14-31(6)41-54(87)71-42(32(7)77)53(86)64-26-40(78)65-38(27-75)51(84)69-39(28-76)52(85)72-43(33-19-16-15-17-20-33)44(73-50(83)37(25-59(11,12)13)68-47(80)34(60)24-58(8,9)10)55(88)74-45(46(79)30(4)5)56(89)67-36(23-29(2)3)49(82)66-35(48(81)70-41)21-18-22-63-57(61)62;2*3-2(4,5)1(6)7/h15-17,19-20,29-32,34-39,41-46,75-77,79H,14,18,21-28,60H2,1-13H3,(H,64,86)(H,65,78)(H,66,82)(H,67,89)(H,68,80)(H,69,84)(H,70,81)(H,71,87)(H,72,85)(H,73,83)(H,74,88)(H4,61,62,63);2*(H,6,7)/t31-,32+,34+,35+,36-,37-,38-,39-,41-,42-,43+,44-,45-,46+;;/m0../s1
• InChIKey: ILGBZCWYNYGZKR-VSZKRKAISA-N
• XLogP: -2.67
• TPSA: 566.04 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.59
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	20
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 (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid) (CID 24880303) is (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid) is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O.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-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ILGBZCWYNYGZKR-VSZKRKAISA-N. The full InChI is InChI=1S/C59H101N15O15.2C2HF3O2/c1-14-31(6)41-54(87)71-42(32(7)77)53(86)64-26-40(78)65-38(27-75)51(84)69-39(28-76)52(85)72-43(33-19-16-15-17-20-33)44(73-50(83)37(25-59(11,12)13)68-47(80)34(60)24-58(8,9)10)55(88)74-45(46(79)30(4)5)56(89)67-36(23-29(2)3)49(82)66-35(48(81)70-41)21-18-22-63-57(61)62;2*3-2(4,5)1(6)7/h15-17,19-20,29-32,34-39,41-46,75-77,79H,14,18,21-28,60H2,1-13H3,(H,64,86)(H,65,78)(H,66,82)(H,67,89)(H,68,80)(H,69,84)(H,70,81)(H,71,87)(H,72,85)(H,73,83)(H,74,88)(H4,61,62,63);2*(H,6,7)/t31-,32+,34+,35+,36-,37-,38-,39-,41-,42-,43+,44-,45-,46+;;/m0../s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid)?

(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1488.59 g/mol, XLogP of -2.67, 20 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1R)-1-hydroxyethyl]-20,23-bis(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 24880303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).