3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid

C20H29F3N4O9 — CID 172639310

IUPAC3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CCCCNC(=O)CCOCCC(=O)O)C(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O7.C2HF3O2/c19-13(18(28)21-9-10-22-15(24)4-5-16(22)25)3-1-2-8-20-14(23)6-11-29-12-7-17(26)27;3-2(4,5)1(6)7/h4-5,13H,1-3,6-12,19H2,(H,20,23)(H,21,28)(H,26,27);(H,6,7)/t13-;/m0./s1
InChIKeyJNSHNLGCSGBVDQ-ZOWNYOTGSA-N
MW526.47 g/mol
LogP-0.84
Rot. Bonds15

About 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid

3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172639310) has the molecular formula C20H29F3N4O9 and a molecular weight of 526.47 g/mol. Its IUPAC name is 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID172639310
Molecular FormulaC20H29F3N4O9
Molecular Weight526.47 g/mol
Exact Mass526.19
IUPAC Name3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@@H](CCCCNC(=O)CCOCCC(=O)O)C(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O7.C2HF3O2/c19-13(18(28)21-9-10-22-15(24)4-5-16(22)25)3-1-2-8-20-14(23)6-11-29-12-7-17(26)27;3-2(4,5)1(6)7/h4-5,13H,1-3,6-12,19H2,(H,20,23)(H,21,28)(H,26,27);(H,6,7)/t13-;/m0./s1
InChIKeyJNSHNLGCSGBVDQ-ZOWNYOTGSA-N
XLogP-0.84
TPSA205.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 5-0.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid (CID 172639310) is 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid is N[C@@H](CCCCNC(=O)CCOCCC(=O)O)C(=O)NCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JNSHNLGCSGBVDQ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C18H28N4O7.C2HF3O2/c19-13(18(28)21-9-10-22-15(24)4-5-16(22)25)3-1-2-8-20-14(23)6-11-29-12-7-17(26)27;3-2(4,5)1(6)7/h4-5,13H,1-3,6-12,19H2,(H,20,23)(H,21,28)(H,26,27);(H,6,7)/t13-;/m0./s1.
What are the key properties of 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid?
3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 526.47 g/mol, XLogP of -0.84, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(5S)-5-amino-6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]amino]-3-oxopropoxy]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172639310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).