(4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid

C19H26N4O9 — CID 121356910

IUPAC(4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N4O9/c20-18(31)11(5-8-16(27)28)22-19(32)12(10-17(29)30)21-13(24)4-2-1-3-9-23-14(25)6-7-15(23)26/h6-7,11-12H,1-5,8-10H2,(H2,20,31)(H,21,24)(H,22,32)(H,27,28)(H,29,30)/t11-,12-/m0/s1
InChIKeyGXCXBFIACVGWHC-RYUDHWBXSA-N
MW454.44 g/mol
LogP-1.73
Rot. Bonds15

About (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 121356910) has the molecular formula C19H26N4O9 and a molecular weight of 454.44 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID121356910
Molecular FormulaC19H26N4O9
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name(4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H26N4O9/c20-18(31)11(5-8-16(27)28)22-19(32)12(10-17(29)30)21-13(24)4-2-1-3-9-23-14(25)6-7-15(23)26/h6-7,11-12H,1-5,8-10H2,(H2,20,31)(H,21,24)(H,22,32)(H,27,28)(H,29,30)/t11-,12-/m0/s1
InChIKeyGXCXBFIACVGWHC-RYUDHWBXSA-N
XLogP-1.73
TPSA213.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid (CID 121356910) is (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is GXCXBFIACVGWHC-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H26N4O9/c20-18(31)11(5-8-16(27)28)22-19(32)12(10-17(29)30)21-13(24)4-2-1-3-9-23-14(25)6-7-15(23)26/h6-7,11-12H,1-5,8-10H2,(H2,20,31)(H,21,24)(H,22,32)(H,27,28)(H,29,30)/t11-,12-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 454.44 g/mol, XLogP of -1.73, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-3-carboxy-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121356910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).