4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide

C37H43N3O6 — CID 10508191

IUPAC4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide
SMILESCC1=C(CCCC(=O)NCCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H43N3O6/c1-24-26(36(45)30-14-5-3-12-28(30)34(24)43)16-9-18-32(41)39-22-8-7-20-38-21-11-23-40-33(42)19-10-17-27-25(2)35(44)29-13-4-6-15-31(29)37(27)46/h3-6,12-15,38H,7-11,16-23H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyKSAQOGHOAQCHGP-UHFFFAOYSA-N
MW625.77 g/mol
LogP5.11
Rot. Bonds17

About 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide

4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide (PubChem CID 10508191) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide.

Molecular Properties

Compound Name4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide
PubChem CID10508191
Molecular FormulaC37H43N3O6
Molecular Weight625.77 g/mol
Exact Mass625.32
IUPAC Name4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide
SMILESCC1=C(CCCC(=O)NCCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H43N3O6/c1-24-26(36(45)30-14-5-3-12-28(30)34(24)43)16-9-18-32(41)39-22-8-7-20-38-21-11-23-40-33(42)19-10-17-27-25(2)35(44)29-13-4-6-15-31(29)37(27)46/h3-6,12-15,38H,7-11,16-23H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyKSAQOGHOAQCHGP-UHFFFAOYSA-N
XLogP5.11
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide?
The IUPAC name of 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide (CID 10508191) is 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide.
What is the SMILES notation for 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide?
The canonical SMILES for 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide is CC1=C(CCCC(=O)NCCCCNCCCNC(=O)CCCC2=C(C)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide?
The InChIKey is KSAQOGHOAQCHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-24-26(36(45)30-14-5-3-12-28(30)34(24)43)16-9-18-32(41)39-22-8-7-20-38-21-11-23-40-33(42)19-10-17-27-25(2)35(44)29-13-4-6-15-31(29)37(27)46/h3-6,12-15,38H,7-11,16-23H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide?
4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide has a molecular weight of 625.77 g/mol, XLogP of 5.11, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,4-dioxonaphthalen-2-yl)-N-[4-[3-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]propylamino]butyl]butanamide is sourced from PubChem (CID 10508191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).