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

C136H256N20O25 — CID 158077580

IUPACtert-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
SMILESCCCCCCCC/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
InChIInChI=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-
InChIKeyFMODYRRFKRUDGS-ZYWRCZIDSA-N
MW2571.66 g/mol
LogP22.28
Rot. Bonds95

About 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

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.

Molecular Properties

Compound Nametert-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 CID158077580
Molecular FormulaC136H256N20O25
Molecular Weight2571.66 g/mol
Exact Mass2569.94
IUPAC Nametert-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
SMILESCCCCCCCC/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
InChIInChI=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-
InChIKeyFMODYRRFKRUDGS-ZYWRCZIDSA-N
XLogP22.28
TPSA587.05 Ų
H-Bond Donors18
H-Bond Acceptors29
Rotatable Bonds95
Heavy Atoms181
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002571.66
LogP ≤ 522.28
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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'}

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158077580) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is FMODYRRFKRUDGS-ZYWRCZIDSA-N. The full InChI is 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-.
What are the key properties of 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?
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 has a molecular weight of 2571.66 g/mol, XLogP of 22.28, 95 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158077580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).