9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate

C39H39N5O5 — CID 175804059

IUPAC9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCNCc1nnc([C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OCC2c3ccccc3-c3ccccc32)o1
InChIInChI=1S/C39H39N5O5/c1-40-22-36-43-44-37(49-36)35(42-39(46)48-24-34-31-18-8-4-14-27(31)28-15-5-9-19-32(28)34)20-10-11-21-41-38(45)47-23-33-29-16-6-2-12-25(29)26-13-3-7-17-30(26)33/h2-9,12-19,33-35,40H,10-11,20-24H2,1H3,(H,41,45)(H,42,46)/t35-/m1/s1
InChIKeyLWBKGPLEVYQQEF-PGUFJCEWSA-N
MW657.77 g/mol
LogP7.08
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate

9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate (PubChem CID 175804059) has the molecular formula C39H39N5O5 and a molecular weight of 657.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate
PubChem CID175804059
Molecular FormulaC39H39N5O5
Molecular Weight657.77 g/mol
Exact Mass657.30
IUPAC Name9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate
SMILESCNCc1nnc([C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OCC2c3ccccc3-c3ccccc32)o1
InChIInChI=1S/C39H39N5O5/c1-40-22-36-43-44-37(49-36)35(42-39(46)48-24-34-31-18-8-4-14-27(31)28-15-5-9-19-32(28)34)20-10-11-21-41-38(45)47-23-33-29-16-6-2-12-25(29)26-13-3-7-17-30(26)33/h2-9,12-19,33-35,40H,10-11,20-24H2,1H3,(H,41,45)(H,42,46)/t35-/m1/s1
InChIKeyLWBKGPLEVYQQEF-PGUFJCEWSA-N
XLogP7.08
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)hexyl]carbamate
CID 129024055
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175804076
tert-butyl N-[(5S)-5-[3-(1-adamantyl)-1,2,4-oxadiazol-5-yl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentyl]carbamate
CID 155675350
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
tert-butyl N-[1-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 85422142

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate (CID 175804059) is 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate is CNCc1nnc([C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)NC(=O)OCC2c3ccccc3-c3ccccc32)o1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
The InChIKey is LWBKGPLEVYQQEF-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H39N5O5/c1-40-22-36-43-44-37(49-36)35(42-39(46)48-24-34-31-18-8-4-14-27(31)28-15-5-9-19-32(28)34)20-10-11-21-41-38(45)47-23-33-29-16-6-2-12-25(29)26-13-3-7-17-30(26)33/h2-9,12-19,33-35,40H,10-11,20-24H2,1H3,(H,41,45)(H,42,46)/t35-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate?
9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate has a molecular weight of 657.77 g/mol, XLogP of 7.08, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(1R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]pentyl]carbamate is sourced from PubChem (CID 175804059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).