[(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid

C26H50N4O6 — CID 87388587

IUPAC[(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C26H50N4O6/c1-21(20-31)27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(29-25(33)34)28-22(2)24(32)30-26(35)36/h20-23,27-29H,3-19H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)/t21?,22-,23?/m0/s1
InChIKeyYDTJRNOAGTUCCS-KOENEWCDSA-N
MW514.71 g/mol
LogP4.77
Rot. Bonds24

About [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid (PubChem CID 87388587) has the molecular formula C26H50N4O6 and a molecular weight of 514.71 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid
PubChem CID87388587
Molecular FormulaC26H50N4O6
Molecular Weight514.71 g/mol
Exact Mass514.37
IUPAC Name[(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C26H50N4O6/c1-21(20-31)27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(29-25(33)34)28-22(2)24(32)30-26(35)36/h20-23,27-29H,3-19H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)/t21?,22-,23?/m0/s1
InChIKeyYDTJRNOAGTUCCS-KOENEWCDSA-N
XLogP4.77
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 54.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid (CID 87388587) is [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid is CC(C=O)NCCCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid?
The InChIKey is YDTJRNOAGTUCCS-KOENEWCDSA-N. The full InChI is InChI=1S/C26H50N4O6/c1-21(20-31)27-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23(29-25(33)34)28-22(2)24(32)30-26(35)36/h20-23,27-29H,3-19H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)/t21?,22-,23?/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid has a molecular weight of 514.71 g/mol, XLogP of 4.77, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-18-(1-oxopropan-2-ylamino)octadecyl]amino]propanoyl]carbamic acid is sourced from PubChem (CID 87388587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).