tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

C87H160N8O15 — CID 87506493

IUPACtert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCCCC(N(CC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)NC(=O)OCc1ccccc1)CN(C(=O)OC(C)(C)C)C(CCC)N(C(=O)OC(C)(C)C)C(CC)N(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(CC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C87H160N8O15/c1-26-56-73(94(80(102)109-86(18,19)20)71(28-3)90(24)76(98)105-82(6,7)8)92(78(100)107-84(12,13)14)64-69(65-93(79(101)108-85(15,16)17)74(57-27-2)95(81(103)110-87(21,22)23)72(29-4)91(25)77(99)106-83(9,10)11)61-51-47-48-55-63-88-70(96)62-54-46-44-42-40-38-36-34-32-30-31-33-35-37-39-41-43-45-50-58-67(5)89-75(97)104-66-68-59-52-49-53-60-68/h49,52-53,59-60,67,69,71-74H,26-48,50-51,54-58,61-66H2,1-25H3,(H,88,96)(H,89,97)
InChIKeyGCKKHHHKTMJYPD-UHFFFAOYSA-N
MW1558.28 g/mol
LogP22.58
Rot. Bonds50

About tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate

tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (PubChem CID 87506493) has the molecular formula C87H160N8O15 and a molecular weight of 1558.28 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
PubChem CID87506493
Molecular FormulaC87H160N8O15
Molecular Weight1558.28 g/mol
Exact Mass1557.20
IUPAC Nametert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
SMILESCCCC(N(CC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)NC(=O)OCc1ccccc1)CN(C(=O)OC(C)(C)C)C(CCC)N(C(=O)OC(C)(C)C)C(CC)N(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(CC)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C87H160N8O15/c1-26-56-73(94(80(102)109-86(18,19)20)71(28-3)90(24)76(98)105-82(6,7)8)92(78(100)107-84(12,13)14)64-69(65-93(79(101)108-85(15,16)17)74(57-27-2)95(81(103)110-87(21,22)23)72(29-4)91(25)77(99)106-83(9,10)11)61-51-47-48-55-63-88-70(96)62-54-46-44-42-40-38-36-34-32-30-31-33-35-37-39-41-43-45-50-58-67(5)89-75(97)104-66-68-59-52-49-53-60-68/h49,52-53,59-60,67,69,71-74H,26-48,50-51,54-58,61-66H2,1-25H3,(H,88,96)(H,89,97)
InChIKeyGCKKHHHKTMJYPD-UHFFFAOYSA-N
XLogP22.58
TPSA244.67 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds50
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.28
LogP ≤ 522.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate with MolForge

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Related Compounds

6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
CID 67831339
tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
CID 118655553
(3S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3S)-3-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoic acid
CID 11329087
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 59013213
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate (CID 87506493) is tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is CCCC(N(CC(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCC(C)NC(=O)OCc1ccccc1)CN(C(=O)OC(C)(C)C)C(CCC)N(C(=O)OC(C)(C)C)C(CC)N(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(CC)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
The InChIKey is GCKKHHHKTMJYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H160N8O15/c1-26-56-73(94(80(102)109-86(18,19)20)71(28-3)90(24)76(98)105-82(6,7)8)92(78(100)107-84(12,13)14)64-69(65-93(79(101)108-85(15,16)17)74(57-27-2)95(81(103)110-87(21,22)23)72(29-4)91(25)77(99)106-83(9,10)11)61-51-47-48-55-63-88-70(96)62-54-46-44-42-40-38-36-34-32-30-31-33-35-37-39-41-43-45-50-58-67(5)89-75(97)104-66-68-59-52-49-53-60-68/h49,52-53,59-60,67,69,71-74H,26-48,50-51,54-58,61-66H2,1-25H3,(H,88,96)(H,89,97).
What are the key properties of tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate?
tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate has a molecular weight of 1558.28 g/mol, XLogP of 22.58, 50 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[1-[[2-[[1-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-8-[23-(phenylmethoxycarbonylamino)tetracosanoylamino]octyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate is sourced from PubChem (CID 87506493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).