tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate

C97H188N8O18 — CID 87505392

IUPACtert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(C(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)CN(CCCC(N(C)C(=O)OC(C)(C)C)N(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(N(C)C(=O)OC(C)(C)C)N(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C97H188N8O18/c1-25-28-75-105(90(117)123-96(20,21)22)97(101(24)86(113)119-92(8,9)10,104(73-27-3)89(116)122-95(17,18)19)78(76-102(87(114)120-93(11,12)13)74-66-69-80(100(23)85(112)118-91(5,6)7)103(72-26-2)88(115)121-94(14,15)16)67-62-59-61-64-70-98-79(107)68-63-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-65-71-99-84(111)83(110)82(109)81(108)77(4)106/h77-78,80-83,106,108-110H,25-76H2,1-24H3,(H,98,107)(H,99,111)/t77-,78?,80?,81-,82+,83-,97?/m1/s1
InChIKeyFQFNRFRHOFWZPC-RJQPHATNSA-N
MW1754.61 g/mol
LogP22.57
Rot. Bonds66

About tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate

tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate (PubChem CID 87505392) has the molecular formula C97H188N8O18 and a molecular weight of 1754.61 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate
PubChem CID87505392
Molecular FormulaC97H188N8O18
Molecular Weight1754.61 g/mol
Exact Mass1753.40
IUPAC Nametert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)C(C(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)CN(CCCC(N(C)C(=O)OC(C)(C)C)N(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(N(C)C(=O)OC(C)(C)C)N(CCC)C(=O)OC(C)(C)C
InChIInChI=1S/C97H188N8O18/c1-25-28-75-105(90(117)123-96(20,21)22)97(101(24)86(113)119-92(8,9)10,104(73-27-3)89(116)122-95(17,18)19)78(76-102(87(114)120-93(11,12)13)74-66-69-80(100(23)85(112)118-91(5,6)7)103(72-26-2)88(115)121-94(14,15)16)67-62-59-61-64-70-98-79(107)68-63-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-65-71-99-84(111)83(110)82(109)81(108)77(4)106/h77-78,80-83,106,108-110H,25-76H2,1-24H3,(H,98,107)(H,99,111)/t77-,78?,80?,81-,82+,83-,97?/m1/s1
InChIKeyFQFNRFRHOFWZPC-RJQPHATNSA-N
XLogP22.57
TPSA316.36 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds66
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001754.61
LogP ≤ 522.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
CID 59301993
tert-butyl N-[8-[24-[[4-[bis[3-[acetyl-[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]dioxetan-3-yl]amino]-4-oxobutanoyl]amino]tetracosanoylamino]-2-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 87505528
tert-butyl N-[8-(23-aminotetracosanoylamino)-2-[1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]octyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 87506355
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
tert-butyl N-[8-(dibutylamino)-8-oxooctyl]carbamate
CID 54265387
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
N-hexyl-6-methylheptanamide
CID 141197249
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide
CID 91502767
N-butyl-7-methyloctanamide
CID 154028337
N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate (CID 87505392) is tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate is CCCCN(C(=O)OC(C)(C)C)C(C(CCCCCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O)CN(CCCC(N(C)C(=O)OC(C)(C)C)N(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(N(C)C(=O)OC(C)(C)C)N(CCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate?
The InChIKey is FQFNRFRHOFWZPC-RJQPHATNSA-N. The full InChI is InChI=1S/C97H188N8O18/c1-25-28-75-105(90(117)123-96(20,21)22)97(101(24)86(113)119-92(8,9)10,104(73-27-3)89(116)122-95(17,18)19)78(76-102(87(114)120-93(11,12)13)74-66-69-80(100(23)85(112)118-91(5,6)7)103(72-26-2)88(115)121-94(14,15)16)67-62-59-61-64-70-98-79(107)68-63-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-60-65-71-99-84(111)83(110)82(109)81(108)77(4)106/h77-78,80-83,106,108-110H,25-76H2,1-24H3,(H,98,107)(H,99,111)/t77-,78?,80?,81-,82+,83-,97?/m1/s1.
What are the key properties of tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate?
tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate has a molecular weight of 1754.61 g/mol, XLogP of 22.57, 66 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-8-[36-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]hexatriacontanoylamino]octyl]carbamate is sourced from PubChem (CID 87505392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).