(4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid

C46H86N4O8 — CID 91019604

IUPAC(4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N(CCCC)CCCC)C(CC(=O)O)N(C(=O)C(CC)CCCC)[C@@H](CCC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C46H86N4O8/c1-8-15-21-22-23-24-25-26-27-29-40(51)47-43(46(58)49(34-19-12-5)35-20-13-6)39(36-42(54)55)50(44(56)37(14-7)28-16-9-2)38(30-31-41(52)53)45(57)48(32-17-10-3)33-18-11-4/h37-39,43H,8-36H2,1-7H3,(H,47,51)(H,52,53)(H,54,55)/t37?,38-,39?,43-/m0/s1
InChIKeyNFUDOMHEGTVDLD-MZMQDMPBSA-N
MW823.21 g/mol
LogP9.37
Rot. Bonds38

About (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid

(4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid (PubChem CID 91019604) has the molecular formula C46H86N4O8 and a molecular weight of 823.21 g/mol. Its IUPAC name is (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
PubChem CID91019604
Molecular FormulaC46H86N4O8
Molecular Weight823.21 g/mol
Exact Mass822.64
IUPAC Name(4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N(CCCC)CCCC)C(CC(=O)O)N(C(=O)C(CC)CCCC)[C@@H](CCC(=O)O)C(=O)N(CCCC)CCCC
InChIInChI=1S/C46H86N4O8/c1-8-15-21-22-23-24-25-26-27-29-40(51)47-43(46(58)49(34-19-12-5)35-20-13-6)39(36-42(54)55)50(44(56)37(14-7)28-16-9-2)38(30-31-41(52)53)45(57)48(32-17-10-3)33-18-11-4/h37-39,43H,8-36H2,1-7H3,(H,47,51)(H,52,53)(H,54,55)/t37?,38-,39?,43-/m0/s1
InChIKeyNFUDOMHEGTVDLD-MZMQDMPBSA-N
XLogP9.37
TPSA164.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.21
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-(dioctylamino)-4-(dodecanoylamino)-5-oxopentanoic acid
CID 22868498
5-(dibutylamino)-4-[ethyl(hexanoyl)amino]-5-oxopentanoic acid
CID 138683542
[6-[[4-carboxy-1-(dihexadecylamino)-1-oxobutan-2-yl]amino]-6-oxohexyl]-trimethylazanium
CID 102008762
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid (CID 91019604) is (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCC(=O)N[C@H](C(=O)N(CCCC)CCCC)C(CC(=O)O)N(C(=O)C(CC)CCCC)[C@@H](CCC(=O)O)C(=O)N(CCCC)CCCC.
What is the InChIKey of (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
The InChIKey is NFUDOMHEGTVDLD-MZMQDMPBSA-N. The full InChI is InChI=1S/C46H86N4O8/c1-8-15-21-22-23-24-25-26-27-29-40(51)47-43(46(58)49(34-19-12-5)35-20-13-6)39(36-42(54)55)50(44(56)37(14-7)28-16-9-2)38(30-31-41(52)53)45(57)48(32-17-10-3)33-18-11-4/h37-39,43H,8-36H2,1-7H3,(H,47,51)(H,52,53)(H,54,55)/t37?,38-,39?,43-/m0/s1.
What are the key properties of (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid?
(4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid has a molecular weight of 823.21 g/mol, XLogP of 9.37, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[(2S)-4-carboxy-1-(dibutylamino)-1-oxobutan-2-yl]-(2-ethylhexanoyl)amino]-5-(dibutylamino)-4-(dodecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 91019604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).