tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C64H109N15O16 — CID 89155212

About tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 89155212) has the molecular formula C64H109N15O16 and a molecular weight of 1344.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 89155212
• Molecular Formula: C64H109N15O16
• Molecular Weight: 1344.66 g/mol
• Exact Mass: 1343.82
• IUPAC Name: tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate
• 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](CC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)C(C)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C64H109N15O16/c1-18-34(6)44-57(91)76-45(36(8)81)56(90)68-30-43(82)69-35(7)50(84)73-42(31-80)55(89)77-46(37-23-20-19-21-24-37)47(78-54(88)40(28-62(9,10)11)72-53(87)41(29-63(12,13)14)74-61(94)95-64(15,16)17)58(92)79-48(49(83)33(4)5)59(93)71-39(27-32(2)3)52(86)70-38(51(85)75-44)25-22-26-67-60(65)66/h19-21,23-24,32-36,38-42,44-49,80-81,83H,18,22,25-31H2,1-17H3,(H,68,90)(H,69,82)(H,70,86)(H,71,93)(H,72,87)(H,73,84)(H,74,94)(H,75,85)(H,76,91)(H,77,89)(H,78,88)(H,79,92)(H4,65,66,67)/t34-,35?,36-,38+,39-,40-,41+,42-,44-,45-,46+,47-,48-,49+/m0/s1
• InChIKey: OAZRBZLHHFZLNX-ASSUDDRVSA-N
• XLogP: -1.34
• TPSA: 483.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.66
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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 tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 89155212) is tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate 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](CC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)C(C)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

The InChIKey is OAZRBZLHHFZLNX-ASSUDDRVSA-N. The full InChI is InChI=1S/C64H109N15O16/c1-18-34(6)44-57(91)76-45(36(8)81)56(90)68-30-43(82)69-35(7)50(84)73-42(31-80)55(89)77-46(37-23-20-19-21-24-37)47(78-54(88)40(28-62(9,10)11)72-53(87)41(29-63(12,13)14)74-61(94)95-64(15,16)17)58(92)79-48(49(83)33(4)5)59(93)71-39(27-32(2)3)52(86)70-38(51(85)75-44)25-22-26-67-60(65)66/h19-21,23-24,32-36,38-42,44-49,80-81,83H,18,22,25-31H2,1-17H3,(H,68,90)(H,69,82)(H,70,86)(H,71,93)(H,72,87)(H,73,84)(H,74,94)(H,75,85)(H,76,91)(H,77,89)(H,78,88)(H,79,92)(H4,65,66,67)/t34-,35?,36-,38+,39-,40-,41+,42-,44-,45-,46+,47-,48-,49+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 1344.66 g/mol, XLogP of -1.34, 20 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-20-methyl-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]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 89155212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).