(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide

C61H97N17O16 — CID 59302400

About (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide

(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide (PubChem CID 59302400) has the molecular formula C61H97N17O16 and a molecular weight of 1324.55 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide
• PubChem CID: 59302400
• Molecular Formula: C61H97N17O16
• Molecular Weight: 1324.55 g/mol
• Exact Mass: 1323.73
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide
• 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](Cc2ccccn2)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C61H97N17O16/c1-11-31(6)41-56(91)75-42(32(7)80)55(90)68-27-40(81)73-46(48(83)49(63)84)59(94)72-39(28-79)54(89)76-43(33-18-13-12-14-19-33)44(77-53(88)38(25-34-20-15-16-22-66-34)70-50(85)35(62)26-61(8,9)10)57(92)78-45(47(82)30(4)5)58(93)71-37(24-29(2)3)52(87)69-36(51(86)74-41)21-17-23-67-60(64)65/h12-16,18-20,22,29-32,35-39,41-48,79-80,82-83H,11,17,21,23-28,62H2,1-10H3,(H2,63,84)(H,68,90)(H,69,87)(H,70,85)(H,71,93)(H,72,94)(H,73,81)(H,74,86)(H,75,91)(H,76,89)(H,77,88)(H,78,92)(H4,64,65,67)/t31-,32-,35+,36+,37-,38-,39-,41-,42-,43+,44-,45-,46-,47+,48-/m0/s1
• InChIKey: NHEHQBHXOWJRKR-QZAMYHEZSA-N
• XLogP: -5.88
• TPSA: 547.42 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.55
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	19
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)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide (CID 59302400) is (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide 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](Cc2ccccn2)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide?

The InChIKey is NHEHQBHXOWJRKR-QZAMYHEZSA-N. The full InChI is InChI=1S/C61H97N17O16/c1-11-31(6)41-56(91)75-42(32(7)80)55(90)68-27-40(81)73-46(48(83)49(63)84)59(94)72-39(28-79)54(89)76-43(33-18-13-12-14-19-33)44(77-53(88)38(25-34-20-15-16-22-66-34)70-50(85)35(62)26-61(8,9)10)57(92)78-45(47(82)30(4)5)58(93)71-37(24-29(2)3)52(87)69-36(51(86)74-41)21-17-23-67-60(64)65/h12-16,18-20,22,29-32,35-39,41-48,79-80,82-83H,11,17,21,23-28,62H2,1-10H3,(H2,63,84)(H,68,90)(H,69,87)(H,70,85)(H,71,93)(H,72,94)(H,73,81)(H,74,86)(H,75,91)(H,76,89)(H,77,88)(H,78,92)(H4,64,65,67)/t31-,32-,35+,36+,37-,38-,39-,41-,42-,43+,44-,45-,46-,47+,48-/m0/s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide?

(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,20S,23S,26R,27S)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 1324.55 g/mol, XLogP of -5.88, 22 rotatable bonds, 19 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)-20-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(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]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 59302400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).