2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate

C82H140N16O24 — CID 121446608

About 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate

2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate (PubChem CID 121446608) has the molecular formula C82H140N16O24 and a molecular weight of 1734.11 g/mol. Its IUPAC name is 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 121446608
• Molecular Formula: C82H140N16O24
• Molecular Weight: 1734.11 g/mol
• Exact Mass: 1733.02
• IUPAC Name: 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate
• SMILES: CCCC(C)(C)OC(=O)CCC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=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/C82H140N16O24/c1-23-37-82(21,22)117-60(102)30-29-59(101)91-53(33-40-85-73(113)119-78(9,10)11)66(106)98-62(49(5)100)71(111)94-54(34-41-86-74(114)120-79(12,13)14)64(104)90-51-31-38-83-70(110)61(48(4)99)97-67(107)56(36-43-88-76(116)122-81(18,19)20)92-65(105)55(35-42-87-75(115)121-80(15,16)17)93-68(108)57(44-47(2)3)95-69(109)58(45-50-27-25-24-26-28-50)96-63(103)52(89-46-51)32-39-84-72(112)118-77(6,7)8/h24-28,47-49,51-58,61-62,89,99-100H,23,29-46H2,1-22H3,(H,83,110)(H,84,112)(H,85,113)(H,86,114)(H,87,115)(H,88,116)(H,90,104)(H,91,101)(H,92,105)(H,93,108)(H,94,111)(H,95,109)(H,96,103)(H,97,107)(H,98,106)/t48?,49?,51-,52-,53-,54-,55-,56-,57-,58+,61-,62-/m0/s1
• InChIKey: SEPPDXQVSQYQRV-GCJVCICNSA-N
• XLogP: 2.35
• TPSA: 561.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1734.11
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate (CID 121446608) is 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate is CCCC(C)(C)OC(=O)CCC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H]1CCNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=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 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate?

The InChIKey is SEPPDXQVSQYQRV-GCJVCICNSA-N. The full InChI is InChI=1S/C82H140N16O24/c1-23-37-82(21,22)117-60(102)30-29-59(101)91-53(33-40-85-73(113)119-78(9,10)11)66(106)98-62(49(5)100)71(111)94-54(34-41-86-74(114)120-79(12,13)14)64(104)90-51-31-38-83-70(110)61(48(4)99)97-67(107)56(36-43-88-76(116)122-81(18,19)20)92-65(105)55(35-42-87-75(115)121-80(15,16)17)93-68(108)57(44-47(2)3)95-69(109)58(45-50-27-25-24-26-28-50)96-63(103)52(89-46-51)32-39-84-72(112)118-77(6,7)8/h24-28,47-49,51-58,61-62,89,99-100H,23,29-46H2,1-22H3,(H,83,110)(H,84,112)(H,85,113)(H,86,114)(H,87,115)(H,88,116)(H,90,104)(H,91,101)(H,92,105)(H,93,108)(H,94,111)(H,95,109)(H,96,103)(H,97,107)(H,98,106)/t48?,49?,51-,52-,53-,54-,55-,56-,57-,58+,61-,62-/m0/s1.

What are the key properties of 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate?

2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1734.11 g/mol, XLogP of 2.35, 34 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpentan-2-yl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-(1-hydroxyethyl)-6,9,18-tris[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 121446608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).