(2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide

C79H119N13O14 — CID 170687137

About (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide

(2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide (PubChem CID 170687137) has the molecular formula C79H119N13O14 and a molecular weight of 1474.90 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide
• PubChem CID: 170687137
• Molecular Formula: C79H119N13O14
• Molecular Weight: 1474.90 g/mol
• Exact Mass: 1473.90
• IUPAC Name: (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-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(=O)N(C)[C@@H](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](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C79H119N13O14/c1-47(2)40-59-69(96)82-58(75(102)91(19)64(45-57-36-28-22-29-37-57)77(104)88(16)62(43-55-32-24-20-25-33-55)68(95)81-52(10)73(100)92-38-30-23-31-39-92)46-65(94)80-51(9)72(99)90(18)63(44-56-34-26-21-27-35-56)76(103)87(15)61(42-49(5)6)71(98)84-67(54(12)93)79(106)85(13)53(11)74(101)86(14)60(41-48(3)4)70(97)83-66(50(7)8)78(105)89(59)17/h20-22,24-29,32-37,47-54,58-64,66-67,93H,23,30-31,38-46H2,1-19H3,(H,80,94)(H,81,95)(H,82,96)(H,83,97)(H,84,98)/t51-,52-,53-,54+,58-,59-,60-,61-,62-,63-,64-,66-,67-/m0/s1
• InChIKey: HXQSOOOLJUHLAD-ALORKMBJSA-N
• XLogP: 3.58
• TPSA: 328.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.90
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

The IUPAC name of (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide (CID 170687137) is (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide.

What is the SMILES notation for (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

The canonical SMILES for (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-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(=O)N(C)[C@@H](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](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

The InChIKey is HXQSOOOLJUHLAD-ALORKMBJSA-N. The full InChI is InChI=1S/C79H119N13O14/c1-47(2)40-59-69(96)82-58(75(102)91(19)64(45-57-36-28-22-29-37-57)77(104)88(16)62(43-55-32-24-20-25-33-55)68(95)81-52(10)73(100)92-38-30-23-31-39-92)46-65(94)80-51(9)72(99)90(18)63(44-56-34-26-21-27-35-56)76(103)87(15)61(42-49(5)6)71(98)84-67(54(12)93)79(106)85(13)53(11)74(101)86(14)60(41-48(3)4)70(97)83-66(50(7)8)78(105)89(59)17/h20-22,24-29,32-37,47-54,58-64,66-67,93H,23,30-31,38-46H2,1-19H3,(H,80,94)(H,81,95)(H,82,96)(H,83,97)(H,84,98)/t51-,52-,53-,54+,58-,59-,60-,61-,62-,63-,64-,66-,67-/m0/s1.

What are the key properties of (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide?

(2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide has a molecular weight of 1474.90 g/mol, XLogP of 3.58, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14S,17S,20S,23S,26S)-5-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,13,14,16,22-octamethyl-N-[(2S)-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]-8,17,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-20-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-26-carboxamide is sourced from PubChem (CID 170687137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).