[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate

C81H139N15O22 — CID 157364558

About [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate

[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate (PubChem CID 157364558) has the molecular formula C81H139N15O22 and a molecular weight of 1675.09 g/mol. Its IUPAC name is [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate.

Molecular Properties

• Compound Name: [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate
• PubChem CID: 157364558
• Molecular Formula: C81H139N15O22
• Molecular Weight: 1675.09 g/mol
• Exact Mass: 1674.02
• IUPAC Name: [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1)C(C)O
• InChI: InChI=1S/C81H139N15O22/c1-18-19-20-21-25-28-63(101)114-62(30-37-83)71(107)92-57(29-36-82)68(104)96-65(50(5)98)73(109)91-54(33-40-86-75(111)116-79(9,10)11)60(99)45-52-31-38-84-72(108)64(49(4)97)95-66(102)53(32-39-85-74(110)115-78(6,7)8)46-61(100)55(34-41-87-76(112)117-80(12,13)14)90-69(105)58(43-48(2)3)93-70(106)59(44-51-26-23-22-24-27-51)94-67(103)56(89-47-52)35-42-88-77(113)118-81(15,16)17/h22-24,26-27,48-50,52-59,62,64-65,89,97-98H,18-21,25,28-47,82-83H2,1-17H3,(H,84,108)(H,85,110)(H,86,111)(H,87,112)(H,88,113)(H,90,105)(H,91,109)(H,92,107)(H,93,106)(H,94,103)(H,95,102)(H,96,104)/t49?,50?,52-,53-,54+,55+,56+,57+,58+,59-,62+,64+,65+/m1/s1
• InChIKey: PAPDJLBWZMQHCL-WNHFSPEPSA-N
• XLogP: 2.69
• TPSA: 551.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.09
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate?

The IUPAC name of [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate (CID 157364558) is [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate.

What is the SMILES notation for [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate?

The canonical SMILES for [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate is CCCCCCCC(=O)O[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)C[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC1)C(C)O.

What is the InChIKey of [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate?

The InChIKey is PAPDJLBWZMQHCL-WNHFSPEPSA-N. The full InChI is InChI=1S/C81H139N15O22/c1-18-19-20-21-25-28-63(101)114-62(30-37-83)71(107)92-57(29-36-82)68(104)96-65(50(5)98)73(109)91-54(33-40-86-75(111)116-79(9,10)11)60(99)45-52-31-38-84-72(108)64(49(4)97)95-66(102)53(32-39-85-74(110)115-78(6,7)8)46-61(100)55(34-41-87-76(112)117-80(12,13)14)90-69(105)58(43-48(2)3)93-70(106)59(44-51-26-23-22-24-27-51)94-67(103)56(89-47-52)35-42-88-77(113)118-81(15,16)17/h22-24,26-27,48-50,52-59,62,64-65,89,97-98H,18-21,25,28-47,82-83H2,1-17H3,(H,84,108)(H,85,110)(H,86,111)(H,87,112)(H,88,113)(H,90,105)(H,91,109)(H,92,107)(H,93,106)(H,94,103)(H,95,102)(H,96,104)/t49?,50?,52-,53-,54+,55+,56+,57+,58+,59-,62+,64+,65+/m1/s1.

What are the key properties of [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate?

[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate has a molecular weight of 1675.09 g/mol, XLogP of 2.69, 38 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-[(3S,6R,9S,12R,17S,20R,23S)-6-benzyl-17-(1-hydroxyethyl)-9,20,23-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-(2-methylpropyl)-2,5,8,16,19,22-hexaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl] octanoate is sourced from PubChem (CID 157364558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).