N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C31H35N7O6 — CID 130421495

IUPACN-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc1-2
InChIInChI=1S/C31H35N7O6/c32-13-17-43-19-20-44-18-16-38-31-23-6-2-1-5-22(23)21-37(25-8-4-3-7-24(25)30(31)34-35-38)29(42)11-14-33-26(39)12-15-36-27(40)9-10-28(36)41/h1-10H,11-21,32H2,(H,33,39)
InChIKeyGSKNIDGAXMRIAU-UHFFFAOYSA-N
MW601.66 g/mol
LogP1.27
Rot. Bonds14

About N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 130421495) has the molecular formula C31H35N7O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID130421495
Molecular FormulaC31H35N7O6
Molecular Weight601.66 g/mol
Exact Mass601.26
IUPAC NameN-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc1-2
InChIInChI=1S/C31H35N7O6/c32-13-17-43-19-20-44-18-16-38-31-23-6-2-1-5-22(23)21-37(25-8-4-3-7-24(25)30(31)34-35-38)29(42)11-14-33-26(39)12-15-36-27(40)9-10-28(36)41/h1-10H,11-21,32H2,(H,33,39)
InChIKeyGSKNIDGAXMRIAU-UHFFFAOYSA-N
XLogP1.27
TPSA161.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 130421495) is N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc1-2.
What is the InChIKey of N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is GSKNIDGAXMRIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O6/c32-13-17-43-19-20-44-18-16-38-31-23-6-2-1-5-22(23)21-37(25-8-4-3-7-24(25)30(31)34-35-38)29(42)11-14-33-26(39)12-15-36-27(40)9-10-28(36)41/h1-10H,11-21,32H2,(H,33,39).
What are the key properties of N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 601.66 g/mol, XLogP of 1.27, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 130421495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).