4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

C29H26N6O12 — CID 70600400

IUPAC4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESNC(=O)C(=CC(=O)O)N(C(=CC(=O)O)C(N)=O)c1ccccc1Cc1ccccc1N(C(=CC(=O)O)C(N)=O)C(=CC(=O)O)C(N)=O
InChIInChI=1S/C29H26N6O12/c30-26(44)18(10-22(36)37)34(19(27(31)45)11-23(38)39)16-7-3-1-5-14(16)9-15-6-2-4-8-17(15)35(20(28(32)46)12-24(40)41)21(29(33)47)13-25(42)43/h1-8,10-13H,9H2,(H2,30,44)(H2,31,45)(H2,32,46)(H2,33,47)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyIRKGJQXBLKHXOU-UHFFFAOYSA-N
MW650.56 g/mol
LogP-1.29
Rot. Bonds16

About 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid

4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 70600400) has the molecular formula C29H26N6O12 and a molecular weight of 650.56 g/mol. Its IUPAC name is 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
PubChem CID70600400
Molecular FormulaC29H26N6O12
Molecular Weight650.56 g/mol
Exact Mass650.16
IUPAC Name4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid
SMILESNC(=O)C(=CC(=O)O)N(C(=CC(=O)O)C(N)=O)c1ccccc1Cc1ccccc1N(C(=CC(=O)O)C(N)=O)C(=CC(=O)O)C(N)=O
InChIInChI=1S/C29H26N6O12/c30-26(44)18(10-22(36)37)34(19(27(31)45)11-23(38)39)16-7-3-1-5-14(16)9-15-6-2-4-8-17(15)35(20(28(32)46)12-24(40)41)21(29(33)47)13-25(42)43/h1-8,10-13H,9H2,(H2,30,44)(H2,31,45)(H2,32,46)(H2,33,47)(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyIRKGJQXBLKHXOU-UHFFFAOYSA-N
XLogP-1.29
TPSA328.04 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.56
LogP ≤ 5-1.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid (CID 70600400) is 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is NC(=O)C(=CC(=O)O)N(C(=CC(=O)O)C(N)=O)c1ccccc1Cc1ccccc1N(C(=CC(=O)O)C(N)=O)C(=CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is IRKGJQXBLKHXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O12/c30-26(44)18(10-22(36)37)34(19(27(31)45)11-23(38)39)16-7-3-1-5-14(16)9-15-6-2-4-8-17(15)35(20(28(32)46)12-24(40)41)21(29(33)47)13-25(42)43/h1-8,10-13H,9H2,(H2,30,44)(H2,31,45)(H2,32,46)(H2,33,47)(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid?
4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 650.56 g/mol, XLogP of -1.29, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[N-(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)-2-[[2-[bis(3-amino-1-carboxy-3-oxoprop-1-en-2-yl)amino]phenyl]methyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70600400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).