2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid

C22H20N4O8 — CID 25120033

IUPAC2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid
SMILESNC(CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(N)C(=O)O)C3=O)C(=O)O
InChIInChI=1S/C22H20N4O8/c23-13(21(31)32)5-7-25-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(25)29)20(30)26(18(10)28)8-6-14(24)22(33)34/h1-4,13-14H,5-8,23-24H2,(H,31,32)(H,33,34)
InChIKeyICZCOVFLRBWOCC-UHFFFAOYSA-N
MW468.42 g/mol
LogP-0.36
Rot. Bonds8

About 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid

2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid (PubChem CID 25120033) has the molecular formula C22H20N4O8 and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid
PubChem CID25120033
Molecular FormulaC22H20N4O8
Molecular Weight468.42 g/mol
Exact Mass468.13
IUPAC Name2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid
SMILESNC(CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(N)C(=O)O)C3=O)C(=O)O
InChIInChI=1S/C22H20N4O8/c23-13(21(31)32)5-7-25-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(25)29)20(30)26(18(10)28)8-6-14(24)22(33)34/h1-4,13-14H,5-8,23-24H2,(H,31,32)(H,33,34)
InChIKeyICZCOVFLRBWOCC-UHFFFAOYSA-N
XLogP-0.36
TPSA201.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid?
The IUPAC name of 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid (CID 25120033) is 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid.
What is the SMILES notation for 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid?
The canonical SMILES for 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid is NC(CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCC(N)C(=O)O)C3=O)C(=O)O.
What is the InChIKey of 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid?
The InChIKey is ICZCOVFLRBWOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O8/c23-13(21(31)32)5-7-25-17(27)9-1-2-10-16-12(4-3-11(15(9)16)19(25)29)20(30)26(18(10)28)8-6-14(24)22(33)34/h1-4,13-14H,5-8,23-24H2,(H,31,32)(H,33,34).
What are the key properties of 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid?
2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid has a molecular weight of 468.42 g/mol, XLogP of -0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[13-(3-amino-3-carboxypropyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]butanoic acid is sourced from PubChem (CID 25120033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).