(2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid

C18H25N3O8 — CID 158752340

IUPAC(2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid
SMILESCC[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)[C@H](CN)N1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C18H25N3O8/c1-2-10(3-8-16(25)26)17(27)20-11(18(28)29)4-5-13(22)12(9-19)21-14(23)6-7-15(21)24/h6-7,10-12H,2-5,8-9,19H2,1H3,(H,20,27)(H,25,26)(H,28,29)/t10-,11-,12-/m0/s1
InChIKeyINQGBLGCBJYYPK-SRVKXCTJSA-N
MW411.41 g/mol
LogP-0.95
Rot. Bonds13

About (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid

(2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid (PubChem CID 158752340) has the molecular formula C18H25N3O8 and a molecular weight of 411.41 g/mol. Its IUPAC name is (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid
PubChem CID158752340
Molecular FormulaC18H25N3O8
Molecular Weight411.41 g/mol
Exact Mass411.16
IUPAC Name(2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid
SMILESCC[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)[C@H](CN)N1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C18H25N3O8/c1-2-10(3-8-16(25)26)17(27)20-11(18(28)29)4-5-13(22)12(9-19)21-14(23)6-7-15(21)24/h6-7,10-12H,2-5,8-9,19H2,1H3,(H,20,27)(H,25,26)(H,28,29)/t10-,11-,12-/m0/s1
InChIKeyINQGBLGCBJYYPK-SRVKXCTJSA-N
XLogP-0.95
TPSA184.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid?
The IUPAC name of (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid (CID 158752340) is (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid.
What is the SMILES notation for (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid?
The canonical SMILES for (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid is CC[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)[C@H](CN)N1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid?
The InChIKey is INQGBLGCBJYYPK-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H25N3O8/c1-2-10(3-8-16(25)26)17(27)20-11(18(28)29)4-5-13(22)12(9-19)21-14(23)6-7-15(21)24/h6-7,10-12H,2-5,8-9,19H2,1H3,(H,20,27)(H,25,26)(H,28,29)/t10-,11-,12-/m0/s1.
What are the key properties of (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid?
(2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid has a molecular weight of 411.41 g/mol, XLogP of -0.95, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-7-amino-2-[[(2S)-4-carboxy-2-ethylbutanoyl]amino]-6-(2,5-dioxopyrrol-1-yl)-5-oxoheptanoic acid is sourced from PubChem (CID 158752340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).