N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate

C37H70N2O7 — CID 174846604

IUPACN-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCC.CCCCNC(=O)CCC
InChIInChI=1S/C29H53NO6.C8H17NO/c1-3-5-7-9-11-13-15-17-19-21-26(31)35-28(33)24-23-25(30)29(34)36-27(32)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-8(10)6-4-2/h25H,3-24,30H2,1-2H3;3-7H2,1-2H3,(H,9,10)/t25-;/m0./s1
InChIKeyPMVVIGXYMDYABN-UQIIZPHYSA-N
MW654.97 g/mol
LogP8.78
Rot. Bonds29

About N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate

N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate (PubChem CID 174846604) has the molecular formula C37H70N2O7 and a molecular weight of 654.97 g/mol. Its IUPAC name is N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound NameN-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate
PubChem CID174846604
Molecular FormulaC37H70N2O7
Molecular Weight654.97 g/mol
Exact Mass654.52
IUPAC NameN-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCC.CCCCNC(=O)CCC
InChIInChI=1S/C29H53NO6.C8H17NO/c1-3-5-7-9-11-13-15-17-19-21-26(31)35-28(33)24-23-25(30)29(34)36-27(32)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-8(10)6-4-2/h25H,3-24,30H2,1-2H3;3-7H2,1-2H3,(H,9,10)/t25-;/m0./s1
InChIKeyPMVVIGXYMDYABN-UQIIZPHYSA-N
XLogP8.78
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.97
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
CID 135151678
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate
CID 135151670
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450

Frequently Asked Questions

What is the IUPAC name of N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate?
The IUPAC name of N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate (CID 174846604) is N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate.
What is the SMILES notation for N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate?
The canonical SMILES for N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate is CCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCC.CCCCNC(=O)CCC.
What is the InChIKey of N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate?
The InChIKey is PMVVIGXYMDYABN-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H53NO6.C8H17NO/c1-3-5-7-9-11-13-15-17-19-21-26(31)35-28(33)24-23-25(30)29(34)36-27(32)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-8(10)6-4-2/h25H,3-24,30H2,1-2H3;3-7H2,1-2H3,(H,9,10)/t25-;/m0./s1.
What are the key properties of N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate?
N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate has a molecular weight of 654.97 g/mol, XLogP of 8.78, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutanamide;didodecanoyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 174846604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).