Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate
C85H141N13O25 — CID 158439393
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbutyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate
SMILESCCCCOC(=O)C(C)(C)CC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)CC(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=O)C(C)O
InChIInChI=1S/C85H141N13O25/c1-23-24-42-118-74(112)85(21,22)48-65(104)92-56(32-38-88-76(114)120-81(9,10)11)64(103)47-55(50(4)99)69(107)93-57(33-39-89-77(115)121-82(12,13)14)62(101)45-53-30-36-86-73(111)66(51(5)100)98-68(106)54(31-37-87-75(113)119-80(6,7)8)46-63(102)58(34-40-90-78(116)122-83(15,16)17)94-71(109)60(43-49(2)3)96-72(110)61(44-52-28-26-25-27-29-52)97-70(108)59(95-67(53)105)35-41-91-79(117)123-84(18,19)20/h25-29,49-51,53-61,66,99-100H,23-24,30-48H2,1-22H3,(H,86,111)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,104)(H,93,107)(H,94,109)(H,95,105)(H,96,110)(H,97,108)(H,98,106)/t50?,51?,53-,54-,55?,56+,57+,58+,59+,60+,61-,66+/m1/s1
InChIKeySATPCGBSAXXKQO-OSXKUHFSSA-N
MW1745.13 g/mol
LogP5.01
Rot. Bonds36
About Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate
Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate (PubChem CID 158439393) has the molecular formula C85H141N13O25 and a molecular weight of 1745.13 g/mol. Its IUPAC name is butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate.
Molecular Properties
| Compound Name | Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate |
|---|---|
| PubChem CID | 158439393 |
| Molecular Formula | C85H141N13O25 |
| Molecular Weight | 1745.13 g/mol |
| Exact Mass | 1744.02 |
| IUPAC Name | butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate |
| SMILES | CCCCOC(=O)C(C)(C)CC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)CC(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=O)C(C)O |
| InChI | InChI=1S/C85H141N13O25/c1-23-24-42-118-74(112)85(21,22)48-65(104)92-56(32-38-88-76(114)120-81(9,10)11)64(103)47-55(50(4)99)69(107)93-57(33-39-89-77(115)121-82(12,13)14)62(101)45-53-30-36-86-73(111)66(51(5)100)98-68(106)54(31-37-87-75(113)119-80(6,7)8)46-63(102)58(34-40-90-78(116)122-83(15,16)17)94-71(109)60(43-49(2)3)96-72(110)61(44-52-28-26-25-27-29-52)97-70(108)59(95-67(53)105)35-41-91-79(117)123-84(18,19)20/h25-29,49-51,53-61,66,99-100H,23-24,30-48H2,1-22H3,(H,86,111)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,104)(H,93,107)(H,94,109)(H,95,105)(H,96,110)(H,97,108)(H,98,106)/t50?,51?,53-,54-,55?,56+,57+,58+,59+,60+,61-,66+/m1/s1 |
| InChIKey | SATPCGBSAXXKQO-OSXKUHFSSA-N |
| XLogP | 5.01 |
| TPSA | 542.42 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1745.13 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 15 |
| 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 Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate (CID 158439393) is butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate is CCCCOC(=O)C(C)(C)CC(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)CC(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=O)C(C)O.
What is the InChIKey of Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate?
The InChIKey is SATPCGBSAXXKQO-OSXKUHFSSA-N. The full InChI is InChI=1S/C85H141N13O25/c1-23-24-42-118-74(112)85(21,22)48-65(104)92-56(32-38-88-76(114)120-81(9,10)11)64(103)47-55(50(4)99)69(107)93-57(33-39-89-77(115)121-82(12,13)14)62(101)45-53-30-36-86-73(111)66(51(5)100)98-68(106)54(31-37-87-75(113)119-80(6,7)8)46-63(102)58(34-40-90-78(116)122-83(15,16)17)94-71(109)60(43-49(2)3)96-72(110)61(44-52-28-26-25-27-29-52)97-70(108)59(95-67(53)105)35-41-91-79(117)123-84(18,19)20/h25-29,49-51,53-61,66,99-100H,23-24,30-48H2,1-22H3,(H,86,111)(H,87,113)(H,88,114)(H,89,115)(H,90,116)(H,91,117)(H,92,104)(H,93,107)(H,94,109)(H,95,105)(H,96,110)(H,97,108)(H,98,106)/t50?,51?,53-,54-,55?,56+,57+,58+,59+,60+,61-,66+/m1/s1.
What are the key properties of Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate?
Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate has a molecular weight of 1745.13 g/mol, XLogP of 5.01, 36 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Butyl 4-[[(3S,6S)-6-[[(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)-2,5,8,11,16,19,22-heptaoxo-1,4,7,10,15,18-hexazacyclotricos-12-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentan-3-yl]carbamoyl]-7-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctan-3-yl]amino]-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 158439393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158439393 — identifiers, structure, computed properties (public domain)
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