C136H256N20O25 — CID 158077580
tert-butyl N-[5-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[[1-[[6-[3-[4-[3-(methylamino)propyl]piperazin-1-yl]propylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate;tert-butyl N-[5-[[2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[[5-[[(Z)-octadec-9-enyl]amino]-6-oxoheptyl]amino]-6-oxohexyl]carbamate (PubChem CID 158077580) has the molecular formula C136H256N20O25 and a molecular weight of 2571.66 g/mol. Its IUPAC name is tert-butyl N-[5-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[[1-[[6-[3-[4-[3-(methylamino)propyl]piperazin-1-yl]propylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate;tert-butyl N-[5-[[2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[[5-[[(Z)-octadec-9-enyl]amino]-6-oxoheptyl]amino]-6-oxohexyl]carbamate.
| Compound Name | tert-butyl N-[5-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[[1-[[6-[3-[4-[3-(methylamino)propyl]piperazin-1-yl]propylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate;tert-butyl N-[5-[[2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[[5-[[(Z)-octadec-9-enyl]amino]-6-oxoheptyl]amino]-6-oxohexyl]carbamate |
|---|---|
| PubChem CID | 158077580 |
| Molecular Formula | C136H256N20O25 |
| Molecular Weight | 2571.66 g/mol |
| Exact Mass | 2569.94 |
| IUPAC Name | tert-butyl N-[5-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[[1-[[6-[3-[4-[3-(methylamino)propyl]piperazin-1-yl]propylamino]-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate;tert-butyl N-[5-[[2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[[5-[[(Z)-octadec-9-enyl]amino]-6-oxoheptyl]amino]-6-oxohexyl]carbamate |
| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)NC(CCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NCCCN1CCN(CCCNC)CC1.CCCCCCCC/C=C\CCCCCCCCNC(CCCCNC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(C)=O |
| InChI | InChI=1S/C73H138N12O13.C63H118N8O12/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-44-61(86)80-57(62(87)76-50-39-52-85-55-53-84(54-56-85)51-38-45-74-14)40-30-34-46-75-63(88)58(41-31-35-47-77-66(91)95-70(2,3)4)81-64(89)59(42-32-36-48-78-67(92)96-71(5,6)7)82-65(90)60(83-69(94)98-73(11,12)13)43-33-37-49-79-68(93)97-72(8,9)10;1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34-43-64-49(48(2)72)39-30-35-44-65-53(73)50(40-31-36-45-66-56(76)80-60(3,4)5)69-54(74)51(41-32-37-46-67-57(77)81-61(6,7)8)70-55(75)52(71-59(79)83-63(12,13)14)42-33-38-47-68-58(78)82-62(9,10)11/h22-23,57-60,74H,15-21,24-56H2,1-14H3,(H,75,88)(H,76,87)(H,77,91)(H,78,92)(H,79,93)(H,80,86)(H,81,89)(H,82,90)(H,83,94);22-23,49-52,64H,15-21,24-47H2,1-14H3,(H,65,73)(H,66,76)(H,67,77)(H,68,78)(H,69,74)(H,70,75)(H,71,79)/b2*23-22- |
| InChIKey | FMODYRRFKRUDGS-ZYWRCZIDSA-N |
| XLogP | 22.28 |
| TPSA | 587.05 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 95 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2571.66 |
| LogP ≤ 5 | 22.28 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|