N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide

C28H42N4O6 — CID 91102642

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide
SMILESNCCCNCCCCNCCCN(C(=O)C=CC1CCC(=O)C(=O)C1)C(=O)C=CC1CCC(=O)C(=O)C1
InChIInChI=1S/C28H42N4O6/c29-13-3-16-30-14-1-2-15-31-17-4-18-32(27(37)11-7-21-5-9-23(33)25(35)19-21)28(38)12-8-22-6-10-24(34)26(36)20-22/h7-8,11-12,21-22,30-31H,1-6,9-10,13-20,29H2
InChIKeyFAAAZSVKGJKHIQ-UHFFFAOYSA-N
MW530.67 g/mol
LogP1.03
Rot. Bonds16

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide (PubChem CID 91102642) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide
PubChem CID91102642
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide
SMILESNCCCNCCCCNCCCN(C(=O)C=CC1CCC(=O)C(=O)C1)C(=O)C=CC1CCC(=O)C(=O)C1
InChIInChI=1S/C28H42N4O6/c29-13-3-16-30-14-1-2-15-31-17-4-18-32(27(37)11-7-21-5-9-23(33)25(35)19-21)28(38)12-8-22-6-10-24(34)26(36)20-22/h7-8,11-12,21-22,30-31H,1-6,9-10,13-20,29H2
InChIKeyFAAAZSVKGJKHIQ-UHFFFAOYSA-N
XLogP1.03
TPSA155.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide (CID 91102642) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide is NCCCNCCCCNCCCN(C(=O)C=CC1CCC(=O)C(=O)C1)C(=O)C=CC1CCC(=O)C(=O)C1.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide?
The InChIKey is FAAAZSVKGJKHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c29-13-3-16-30-14-1-2-15-31-17-4-18-32(27(37)11-7-21-5-9-23(33)25(35)19-21)28(38)12-8-22-6-10-24(34)26(36)20-22/h7-8,11-12,21-22,30-31H,1-6,9-10,13-20,29H2.
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide has a molecular weight of 530.67 g/mol, XLogP of 1.03, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-(3,4-dioxocyclohexyl)-N-[3-(3,4-dioxocyclohexyl)prop-2-enoyl]prop-2-enamide is sourced from PubChem (CID 91102642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).