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

C27H26F21N3O3 — CID 87757591

IUPACbenzyl 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
SMILESN[C@@H](CCCCNC(=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)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H26F21N3O3/c28-18(29,10-6-12-50-16(52)15(49)9-4-5-11-51-17(53)54-13-14-7-2-1-3-8-14)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h1-3,7-8,15H,4-6,9-13,49H2,(H,50,52)(H,51,53)/t15-/m0/s1
InChIKeyODSOFKBOKPVKPQ-HNNXBMFYSA-N
MW839.48 g/mol
LogP8.59
Rot. Bonds20

About 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

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 (PubChem CID 87757591) has the molecular formula C27H26F21N3O3 and a molecular weight of 839.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID87757591
Molecular FormulaC27H26F21N3O3
Molecular Weight839.48 g/mol
Exact Mass839.16
IUPAC Namebenzyl 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
SMILESN[C@@H](CCCCNC(=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)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H26F21N3O3/c28-18(29,10-6-12-50-16(52)15(49)9-4-5-11-51-17(53)54-13-14-7-2-1-3-8-14)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h1-3,7-8,15H,4-6,9-13,49H2,(H,50,52)(H,51,53)/t15-/m0/s1
InChIKeyODSOFKBOKPVKPQ-HNNXBMFYSA-N
XLogP8.59
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.48
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
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
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486
benzyl N-[(5S)-5-amino-6-(2,2-diphenylethylamino)-6-oxohexyl]carbamate
CID 70053554
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H](CCCCNC(=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)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ODSOFKBOKPVKPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H26F21N3O3/c28-18(29,10-6-12-50-16(52)15(49)9-4-5-11-51-17(53)54-13-14-7-2-1-3-8-14)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h1-3,7-8,15H,4-6,9-13,49H2,(H,50,52)(H,51,53)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 839.48 g/mol, XLogP of 8.59, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87757591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).