tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate

C40H59N3O12 — CID 164586428

IUPACtert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
SMILESCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H59N3O12/c1-40(2,3)55-37(45)14-13-35(38(46)41-16-19-50-25-26-53-28-27-52-22-21-48-4)43-36(44)15-18-49-23-24-51-20-17-42-39(47)54-29-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-12,34-35H,13-29H2,1-4H3,(H,41,46)(H,42,47)(H,43,44)/t35-/m0/s1
InChIKeyFKPHCEUBDZJWCP-DHUJRADRSA-N
MW773.92 g/mol
LogP3.37
Rot. Bonds28

About tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate

tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate (PubChem CID 164586428) has the molecular formula C40H59N3O12 and a molecular weight of 773.92 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
PubChem CID164586428
Molecular FormulaC40H59N3O12
Molecular Weight773.92 g/mol
Exact Mass773.41
IUPAC Nametert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
SMILESCOCCOCCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H59N3O12/c1-40(2,3)55-37(45)14-13-35(38(46)41-16-19-50-25-26-53-28-27-52-22-21-48-4)43-36(44)15-18-49-23-24-51-20-17-42-39(47)54-29-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-12,34-35H,13-29H2,1-4H3,(H,41,46)(H,42,47)(H,43,44)/t35-/m0/s1
InChIKeyFKPHCEUBDZJWCP-DHUJRADRSA-N
XLogP3.37
TPSA178.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.92
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl (4S)-4-[3-[2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 167610436
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466792
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 164586457
tert-butyl 18-[[6-[3-[2-[2-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285152
(2S)-6-[[(2S)-2,5-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 171569386
tert-butyl (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-hydroxyethylamino)-5-oxopentanoate
CID 101272497
ditert-butyl 2-[[2-[[4-[[4-[[2-[[2-[[2-[[5-[[1,5-bis[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]acetyl]amino]-5-[[1,5-bis[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]-5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423894
ditert-butyl 2-[[2-[[5-[[2-[[1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 167423902
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanoic acid
CID 164586477
(2,3,4,5,6-pentafluorophenyl) (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoate
CID 171466780
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
tert-butyl 5-[2-[2-[2-[2-[2-[2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxo-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 174210930

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate (CID 164586428) is tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate is COCCOCCOCCOCCNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
The InChIKey is FKPHCEUBDZJWCP-DHUJRADRSA-N. The full InChI is InChI=1S/C40H59N3O12/c1-40(2,3)55-37(45)14-13-35(38(46)41-16-19-50-25-26-53-28-27-52-22-21-48-4)43-36(44)15-18-49-23-24-51-20-17-42-39(47)54-29-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-12,34-35H,13-29H2,1-4H3,(H,41,46)(H,42,47)(H,43,44)/t35-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate?
tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate has a molecular weight of 773.92 g/mol, XLogP of 3.37, 28 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoylamino]-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 164586428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).