benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate

C34H42F17N3O8 — CID 87786484

IUPACbenzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H42F17N3O8/c1-58-14-15-59-16-17-60-18-19-61-21-24(55)52-12-6-5-10-23(54-26(57)62-20-22-8-3-2-4-9-22)25(56)53-13-7-11-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h2-4,8-9,23H,5-7,10-21H2,1H3,(H,52,55)(H,53,56)(H,54,57)/t23-/m0/s1
InChIKeyXDTBBPGBTRRDIA-QHCPKHFHSA-N
MW943.69 g/mol
LogP7.17
Rot. Bonds30

About benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 87786484) has the molecular formula C34H42F17N3O8 and a molecular weight of 943.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID87786484
Molecular FormulaC34H42F17N3O8
Molecular Weight943.69 g/mol
Exact Mass943.27
IUPAC Namebenzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C34H42F17N3O8/c1-58-14-15-59-16-17-60-18-19-61-21-24(55)52-12-6-5-10-23(54-26(57)62-20-22-8-3-2-4-9-22)25(56)53-13-7-11-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h2-4,8-9,23H,5-7,10-21H2,1H3,(H,52,55)(H,53,56)(H,54,57)/t23-/m0/s1
InChIKeyXDTBBPGBTRRDIA-QHCPKHFHSA-N
XLogP7.17
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.69
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-5-amino-6-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecylamino)-6-oxohexyl]carbamate
CID 87757591
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
methyl 2-[[2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]acetate
CID 98141613
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 118247686
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[(5S,8R)-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate
CID 158868842
benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate
CID 11643068

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate (CID 87786484) is benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate is COCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is XDTBBPGBTRRDIA-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H42F17N3O8/c1-58-14-15-59-16-17-60-18-19-61-21-24(55)52-12-6-5-10-23(54-26(57)62-20-22-8-3-2-4-9-22)25(56)53-13-7-11-27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)51/h2-4,8-9,23H,5-7,10-21H2,1H3,(H,52,55)(H,53,56)(H,54,57)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 943.69 g/mol, XLogP of 7.17, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecylamino)-6-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 87786484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).