tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate

C66H126N6O10 — CID 159752971

IUPACtert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC)C(C)=O)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC)C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/2C33H63N3O5/c2*1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(39)36-29(32(40)41-33(3,4)5)24-25-30(38)35-26-21-20-22-28(34-6)27(2)37/h2*28-29,34H,7-26H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyNDWREQJZDFHQPD-UHFFFAOYSA-N
MW1163.77 g/mol
LogP13.08
Rot. Bonds52

About tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate

tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate (PubChem CID 159752971) has the molecular formula C66H126N6O10 and a molecular weight of 1163.77 g/mol. Its IUPAC name is tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
PubChem CID159752971
Molecular FormulaC66H126N6O10
Molecular Weight1163.77 g/mol
Exact Mass1162.95
IUPAC Nametert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC)C(C)=O)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC)C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/2C33H63N3O5/c2*1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(39)36-29(32(40)41-33(3,4)5)24-25-30(38)35-26-21-20-22-28(34-6)27(2)37/h2*28-29,34H,7-26H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyNDWREQJZDFHQPD-UHFFFAOYSA-N
XLogP13.08
TPSA227.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001163.77
LogP ≤ 513.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate?
The IUPAC name of tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate (CID 159752971) is tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate is CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC)C(C)=O)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC)C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate?
The InChIKey is NDWREQJZDFHQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H63N3O5/c2*1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31(39)36-29(32(40)41-33(3,4)5)24-25-30(38)35-26-21-20-22-28(34-6)27(2)37/h2*28-29,34H,7-26H2,1-6H3,(H,35,38)(H,36,39).
What are the key properties of tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate?
tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate has a molecular weight of 1163.77 g/mol, XLogP of 13.08, 52 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hexadecanoylamino)-5-[[5-(methylamino)-6-oxoheptyl]amino]-5-oxopentanoate is sourced from PubChem (CID 159752971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).