1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate

C148H268N16O30 — CID 91426091

IUPAC1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
SMILESCNC(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)C(=O)NCCCCNC(=O)C(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)NC.CNC(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)C(=O)O.O=C=NCCCCN=C=O
InChIInChI=1S/C96H176N10O18.C46H84N4O10.C6H8N2O2/c1-73(2)69-81(103-87(111)57-37-25-15-13-21-33-51-77(9)107)93(117)121-65-47-29-31-49-67-123-95(119)83(71-75(5)6)105-89(113)59-39-27-19-17-23-35-55-85(109)99-61-43-41-53-79(97-11)91(115)101-63-45-46-64-102-92(116)80(98-12)54-42-44-62-100-86(110)56-36-24-18-20-28-40-60-90(114)106-84(72-76(7)8)96(120)124-68-50-32-30-48-66-122-94(118)82(70-74(3)4)104-88(112)58-38-26-16-14-22-34-52-78(10)108;1-35(2)33-39(49-42(53)28-19-13-8-7-11-17-25-37(5)51)45(57)59-31-23-15-16-24-32-60-46(58)40(34-36(3)4)50-43(54)29-20-14-10-9-12-18-27-41(52)48-30-22-21-26-38(47-6)44(55)56;9-5-7-3-1-2-4-8-6-10/h73-76,79-84,97-98H,13-72H2,1-12H3,(H,99,109)(H,100,110)(H,101,115)(H,102,116)(H,103,111)(H,104,112)(H,105,113)(H,106,114);35-36,38-40,47H,7-34H2,1-6H3,(H,48,52)(H,49,53)(H,50,54)(H,55,56);1-4H2
InChIKeyGJIBOBXQSVTGQD-UHFFFAOYSA-N
MW2751.85 g/mol
LogP22.75
Rot. Bonds130

About 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate

1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate (PubChem CID 91426091) has the molecular formula C148H268N16O30 and a molecular weight of 2751.85 g/mol. Its IUPAC name is 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate.

Molecular Properties

Compound Name1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
PubChem CID91426091
Molecular FormulaC148H268N16O30
Molecular Weight2751.85 g/mol
Exact Mass2749.99
IUPAC Name1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
SMILESCNC(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)C(=O)NCCCCNC(=O)C(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)NC.CNC(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)C(=O)O.O=C=NCCCCN=C=O
InChIInChI=1S/C96H176N10O18.C46H84N4O10.C6H8N2O2/c1-73(2)69-81(103-87(111)57-37-25-15-13-21-33-51-77(9)107)93(117)121-65-47-29-31-49-67-123-95(119)83(71-75(5)6)105-89(113)59-39-27-19-17-23-35-55-85(109)99-61-43-41-53-79(97-11)91(115)101-63-45-46-64-102-92(116)80(98-12)54-42-44-62-100-86(110)56-36-24-18-20-28-40-60-90(114)106-84(72-76(7)8)96(120)124-68-50-32-30-48-66-122-94(118)82(70-74(3)4)104-88(112)58-38-26-16-14-22-34-52-78(10)108;1-35(2)33-39(49-42(53)28-19-13-8-7-11-17-25-37(5)51)45(57)59-31-23-15-16-24-32-60-46(58)40(34-36(3)4)50-43(54)29-20-14-10-9-12-18-27-41(52)48-30-22-21-26-38(47-6)44(55)56;9-5-7-3-1-2-4-8-6-10/h73-76,79-84,97-98H,13-72H2,1-12H3,(H,99,109)(H,100,110)(H,101,115)(H,102,116)(H,103,111)(H,104,112)(H,105,113)(H,106,114);35-36,38-40,47H,7-34H2,1-6H3,(H,48,52)(H,49,53)(H,50,54)(H,55,56);1-4H2
InChIKeyGJIBOBXQSVTGQD-UHFFFAOYSA-N
XLogP22.75
TPSA661.36 Ų
H-Bond Donors15
H-Bond Acceptors34
Rotatable Bonds130
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002751.85
LogP ≤ 522.75
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
The IUPAC name of 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate (CID 91426091) is 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate.
What is the SMILES notation for 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
The canonical SMILES for 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate is CNC(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)C(=O)NCCCCNC(=O)C(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)NC.CNC(CCCCNC(=O)CCCCCCCCC(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O)C(=O)O.O=C=NCCCCN=C=O.
What is the InChIKey of 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
The InChIKey is GJIBOBXQSVTGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H176N10O18.C46H84N4O10.C6H8N2O2/c1-73(2)69-81(103-87(111)57-37-25-15-13-21-33-51-77(9)107)93(117)121-65-47-29-31-49-67-123-95(119)83(71-75(5)6)105-89(113)59-39-27-19-17-23-35-55-85(109)99-61-43-41-53-79(97-11)91(115)101-63-45-46-64-102-92(116)80(98-12)54-42-44-62-100-86(110)56-36-24-18-20-28-40-60-90(114)106-84(72-76(7)8)96(120)124-68-50-32-30-48-66-122-94(118)82(70-74(3)4)104-88(112)58-38-26-16-14-22-34-52-78(10)108;1-35(2)33-39(49-42(53)28-19-13-8-7-11-17-25-37(5)51)45(57)59-31-23-15-16-24-32-60-46(58)40(34-36(3)4)50-43(54)29-20-14-10-9-12-18-27-41(52)48-30-22-21-26-38(47-6)44(55)56;9-5-7-3-1-2-4-8-6-10/h73-76,79-84,97-98H,13-72H2,1-12H3,(H,99,109)(H,100,110)(H,101,115)(H,102,116)(H,103,111)(H,104,112)(H,105,113)(H,106,114);35-36,38-40,47H,7-34H2,1-6H3,(H,48,52)(H,49,53)(H,50,54)(H,55,56);1-4H2.
What are the key properties of 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate has a molecular weight of 2751.85 g/mol, XLogP of 22.75, 130 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanatobutane;2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;6-[4-methyl-2-[[10-[[5-(methylamino)-6-[4-[[2-(methylamino)-6-[[10-[[4-methyl-1-[6-[4-methyl-2-(10-oxoundecanoylamino)pentanoyl]oxyhexoxy]-1-oxopentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoyl]amino]butylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]pentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate is sourced from PubChem (CID 91426091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).