tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate

C37H46N4O5 — CID 155675350

IUPACtert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C37H46N4O5/c1-36(2,3)45-34(42)38-15-9-8-14-31(32-40-33(41-46-32)37-19-23-16-24(20-37)18-25(17-23)21-37)39-35(43)44-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h4-7,10-13,23-25,30-31H,8-9,14-22H2,1-3H3,(H,38,42)(H,39,43)/t23?,24?,25?,31-,37?/m0/s1
InChIKeyBXCFYAZSJNMMAO-ZCJISUTISA-N
MW626.80 g/mol
LogP7.81
Rot. Bonds10

About tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate

tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate (PubChem CID 155675350) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate
PubChem CID155675350
Molecular FormulaC37H46N4O5
Molecular Weight626.80 g/mol
Exact Mass626.35
IUPAC Nametert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C23CC4CC(CC(C4)C2)C3)no1
InChIInChI=1S/C37H46N4O5/c1-36(2,3)45-34(42)38-15-9-8-14-31(32-40-33(41-46-32)37-19-23-16-24(20-37)18-25(17-23)21-37)39-35(43)44-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h4-7,10-13,23-25,30-31H,8-9,14-22H2,1-3H3,(H,38,42)(H,39,43)/t23?,24?,25?,31-,37?/m0/s1
InChIKeyBXCFYAZSJNMMAO-ZCJISUTISA-N
XLogP7.81
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)-6-oxohexyl]carbamate
CID 135015939
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-hydroxy-7-oxooctyl]carbamate
CID 18722211
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
potassium [(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-trifluoroboranuide
CID 164673893
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 58772791
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91977094
9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate
CID 175804059

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate (CID 155675350) is tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc(C23CC4CC(CC(C4)C2)C3)no1.
What is the InChIKey of tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate?
The InChIKey is BXCFYAZSJNMMAO-ZCJISUTISA-N. The full InChI is InChI=1S/C37H46N4O5/c1-36(2,3)45-34(42)38-15-9-8-14-31(32-40-33(41-46-32)37-19-23-16-24(20-37)18-25(17-23)21-37)39-35(43)44-22-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h4-7,10-13,23-25,30-31H,8-9,14-22H2,1-3H3,(H,38,42)(H,39,43)/t23?,24?,25?,31-,37?/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate?
tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate has a molecular weight of 626.80 g/mol, XLogP of 7.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate is sourced from PubChem (CID 155675350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).