2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid

C44H85N3O7 — CID 51349881

IUPAC2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C44H85N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-47(37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40(44(53)54)34-35-41(48)46-39(43(51)52)33-31-32-38(45)42(49)50/h38-40H,3-37,45H2,1-2H3,(H,46,48)(H,49,50)(H,51,52)(H,53,54)/t38?,39?,40-/m1/s1
InChIKeyDWFBQEBLBDQLGA-QJTYWPRCSA-N
MW768.18 g/mol
LogP10.64
Rot. Bonds42

About 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid

2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid (PubChem CID 51349881) has the molecular formula C44H85N3O7 and a molecular weight of 768.18 g/mol. Its IUPAC name is 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid
PubChem CID51349881
Molecular FormulaC44H85N3O7
Molecular Weight768.18 g/mol
Exact Mass767.64
IUPAC Name2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C44H85N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-47(37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40(44(53)54)34-35-41(48)46-39(43(51)52)33-31-32-38(45)42(49)50/h38-40H,3-37,45H2,1-2H3,(H,46,48)(H,49,50)(H,51,52)(H,53,54)/t38?,39?,40-/m1/s1
InChIKeyDWFBQEBLBDQLGA-QJTYWPRCSA-N
XLogP10.64
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.18
LogP ≤ 510.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid with MolForge

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Related Compounds

(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
CID 11998372
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid
CID 175542588
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
bis(5-amino-2-(octadecanoylamino)-5-oxopentanoic acid);2,6-diaminohexanoic acid
CID 175572052
5-amino-2-(dodecanoylamino)-5-oxopentanoic acid;2,6-diaminohexanoic acid
CID 174862072
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid?
The IUPAC name of 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid (CID 51349881) is 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid?
The InChIKey is DWFBQEBLBDQLGA-QJTYWPRCSA-N. The full InChI is InChI=1S/C44H85N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-47(37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40(44(53)54)34-35-41(48)46-39(43(51)52)33-31-32-38(45)42(49)50/h38-40H,3-37,45H2,1-2H3,(H,46,48)(H,49,50)(H,51,52)(H,53,54)/t38?,39?,40-/m1/s1.
What are the key properties of 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid?
2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid has a molecular weight of 768.18 g/mol, XLogP of 10.64, 42 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid is sourced from PubChem (CID 51349881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).