(2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide

C75H111N13O14 — CID 122467783

About (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide

(2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide (PubChem CID 122467783) has the molecular formula C75H111N13O14 and a molecular weight of 1418.79 g/mol. Its IUPAC name is (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide.

Molecular Properties

• Compound Name: (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide
• PubChem CID: 122467783
• Molecular Formula: C75H111N13O14
• Molecular Weight: 1418.79 g/mol
• Exact Mass: 1417.84
• IUPAC Name: (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N(C)C(Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C75H111N13O14/c1-45(2)38-56-66(93)79-63(47(5)6)68(95)78-55(72(99)87(17)60(42-54-34-26-20-27-35-54)74(101)85(15)58(40-52-30-22-18-23-31-52)65(92)77-49(8)70(97)88-36-28-21-29-37-88)43-61(90)76-48(7)69(96)82(12)50(9)71(98)86(16)59(41-53-32-24-19-25-33-53)73(100)84(14)57(39-46(3)4)67(94)80-64(51(10)89)75(102)81(11)44-62(91)83(56)13/h18-20,22-27,30-35,45-51,55-60,63-64,89H,21,28-29,36-44H2,1-17H3,(H,76,90)(H,77,92)(H,78,95)(H,79,93)(H,80,94)/t48-,49+,50+,51-,55+,56+,57+,58+,59+,60?,63+,64+/m1/s1
• InChIKey: XJKDSSFYBYTCLL-NLOTWJIMSA-N
• XLogP: 2.16
• TPSA: 328.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.79
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

The IUPAC name of (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide (CID 122467783) is (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide.

What is the SMILES notation for (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

The canonical SMILES for (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide is CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N(C)C(Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C.

What is the InChIKey of (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

The InChIKey is XJKDSSFYBYTCLL-NLOTWJIMSA-N. The full InChI is InChI=1S/C75H111N13O14/c1-45(2)38-56-66(93)79-63(47(5)6)68(95)78-55(72(99)87(17)60(42-54-34-26-20-27-35-54)74(101)85(15)58(40-52-30-22-18-23-31-52)65(92)77-49(8)70(97)88-36-28-21-29-37-88)43-61(90)76-48(7)69(96)82(12)50(9)71(98)86(16)59(41-53-32-24-19-25-33-53)73(100)84(14)57(39-46(3)4)67(94)80-64(51(10)89)75(102)81(11)44-62(91)83(56)13/h18-20,22-27,30-35,45-51,55-60,63-64,89H,21,28-29,36-44H2,1-17H3,(H,76,90)(H,77,92)(H,78,95)(H,79,93)(H,80,94)/t48-,49+,50+,51-,55+,56+,57+,58+,59+,60?,63+,64+/m1/s1.

What are the key properties of (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

(2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide has a molecular weight of 1418.79 g/mol, XLogP of 2.16, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S,11S,14S,20S,23S,26S)-8-benzyl-14-[(1R)-1-hydroxyethyl]-N,2,4,5,7,10,16,19-octamethyl-N-[1-[methyl-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-11,20-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-23-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide is sourced from PubChem (CID 122467783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).