2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid

C19H25N5O8 — CID 138599318

IUPAC2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESC/C=C\C(=O)N(C=O)CCNC(=O)CN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H25N5O8/c1-2-3-16(28)23(13-25)8-6-20-14(26)10-22(12-19(31)32)11-15(27)21-7-9-24-17(29)4-5-18(24)30/h2-5,13H,6-12H2,1H3,(H,20,26)(H,21,27)(H,31,32)/b3-2-
InChIKeyZBKARXHHRYYUSN-IHWYPQMZSA-N
MW451.44 g/mol
LogP-2.91
Rot. Bonds14

About 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid

2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 138599318) has the molecular formula C19H25N5O8 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID138599318
Molecular FormulaC19H25N5O8
Molecular Weight451.44 g/mol
Exact Mass451.17
IUPAC Name2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
SMILESC/C=C\C(=O)N(C=O)CCNC(=O)CN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H25N5O8/c1-2-3-16(28)23(13-25)8-6-20-14(26)10-22(12-19(31)32)11-15(27)21-7-9-24-17(29)4-5-18(24)30/h2-5,13H,6-12H2,1H3,(H,20,26)(H,21,27)(H,31,32)/b3-2-
InChIKeyZBKARXHHRYYUSN-IHWYPQMZSA-N
XLogP-2.91
TPSA173.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 5-2.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid (CID 138599318) is 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid is C/C=C\C(=O)N(C=O)CCNC(=O)CN(CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is ZBKARXHHRYYUSN-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H25N5O8/c1-2-3-16(28)23(13-25)8-6-20-14(26)10-22(12-19(31)32)11-15(27)21-7-9-24-17(29)4-5-18(24)30/h2-5,13H,6-12H2,1H3,(H,20,26)(H,21,27)(H,31,32)/b3-2-.
What are the key properties of 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid?
2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 451.44 g/mol, XLogP of -2.91, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethylamino]-2-oxoethyl]-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 138599318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).