tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C41H62N4O12 — CID 171762661

IUPACtert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C41H62N4O12/c1-41(2,3)57-37(47)19-23-51-25-27-53-29-30-54-28-26-52-24-22-42-38(48)35(17-10-11-20-43-39(49)55-31-33-13-6-4-7-14-33)45-36(46)18-12-21-44-40(50)56-32-34-15-8-5-9-16-34/h4-9,13-16,35H,10-12,17-32H2,1-3H3,(H,42,48)(H,43,49)(H,44,50)(H,45,46)
InChIKeyDDUPQTYKVPDOQW-UHFFFAOYSA-N
MW802.96 g/mol
LogP4.19
Rot. Bonds30

About tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171762661) has the molecular formula C41H62N4O12 and a molecular weight of 802.96 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID171762661
Molecular FormulaC41H62N4O12
Molecular Weight802.96 g/mol
Exact Mass802.44
IUPAC Nametert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C41H62N4O12/c1-41(2,3)57-37(47)19-23-51-25-27-53-29-30-54-28-26-52-24-22-42-38(48)35(17-10-11-20-43-39(49)55-31-33-13-6-4-7-14-33)45-36(46)18-12-21-44-40(50)56-32-34-15-8-5-9-16-34/h4-9,13-16,35H,10-12,17-32H2,1-3H3,(H,42,48)(H,43,49)(H,44,50)(H,45,46)
InChIKeyDDUPQTYKVPDOQW-UHFFFAOYSA-N
XLogP4.19
TPSA198.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
dibutyl 2-[[5-[(1-butoxy-1,5-dioxo-5-phenylmethoxypentan-2-yl)amino]-4-[[2-[2-[2-[[2-[[5-[[1-[2-[2-[2-[[5-[(5-butoxy-1,5-dioxo-1-phenylmethoxypentan-2-yl)amino]-1-[[1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]pentanedioate
CID 171419298
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
tert-butyl (2S)-2-[[2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 154642459
tert-butyl 2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[[5-[[5-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-5-oxo-4-[6-(phenylmethoxycarbonylamino)hexanoylamino]pentanoyl]amino]hexanoate
CID 118655553
benzyl (2S)-3-methyl-2-[[(2R)-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 178180177
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
4-O-tert-butyl 1-O-methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]butanedioate
CID 175080930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 171762661) is tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is DDUPQTYKVPDOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62N4O12/c1-41(2,3)57-37(47)19-23-51-25-27-53-29-30-54-28-26-52-24-22-42-38(48)35(17-10-11-20-43-39(49)55-31-33-13-6-4-7-14-33)45-36(46)18-12-21-44-40(50)56-32-34-15-8-5-9-16-34/h4-9,13-16,35H,10-12,17-32H2,1-3H3,(H,42,48)(H,43,49)(H,44,50)(H,45,46).
What are the key properties of tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 802.96 g/mol, XLogP of 4.19, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[2-[2-[[6-(phenylmethoxycarbonylamino)-2-[4-(phenylmethoxycarbonylamino)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171762661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).