(2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide

C42H47N7O7 — CID 58690339

IUPAC(2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide
SMILESC[C@H](N)C(=O)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C42H47N7O7/c1-27(43)38(50)47(17-18-49-40(52)31-8-3-6-29-35(46-21-25-56-26-22-46)12-10-33(37(29)31)42(49)54)15-4-13-44-14-16-48-39(51)30-7-2-5-28-34(45-19-23-55-24-20-45)11-9-32(36(28)30)41(48)53/h2-3,5-12,27,44H,4,13-26,43H2,1H3/t27-/m0/s1
InChIKeySKYLOTSCVAJPLV-MHZLTWQESA-N
MW761.88 g/mol
LogP2.71
Rot. Bonds13

About (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide

(2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide (PubChem CID 58690339) has the molecular formula C42H47N7O7 and a molecular weight of 761.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide
PubChem CID58690339
Molecular FormulaC42H47N7O7
Molecular Weight761.88 g/mol
Exact Mass761.35
IUPAC Name(2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide
SMILESC[C@H](N)C(=O)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O
InChIInChI=1S/C42H47N7O7/c1-27(43)38(50)47(17-18-49-40(52)31-8-3-6-29-35(46-21-25-56-26-22-46)12-10-33(37(29)31)42(49)54)15-4-13-44-14-16-48-39(51)30-7-2-5-28-34(45-19-23-55-24-20-45)11-9-32(36(28)30)41(48)53/h2-3,5-12,27,44H,4,13-26,43H2,1H3/t27-/m0/s1
InChIKeySKYLOTSCVAJPLV-MHZLTWQESA-N
XLogP2.71
TPSA158.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide with MolForge

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Related Compounds

ethyl N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]carbamate
CID 58690358
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690297
2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 58690350
2-[2-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propylamino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 89343143
2-[3-(2-aminoethylamino)propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione;2-[2-(3-aminopropylamino)ethyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 158755595
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3495785
N'-[2-[6-(2,3-dihydro-1,4-oxazin-4-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl]-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]propanediamide
CID 143501168
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-phenylbenzoate
CID 5194188
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 4-(diethylsulfamoyl)benzoate
CID 3903114
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-(dipropylsulfamoyl)benzoate
CID 4277062
6-(2-hydroxyethyl)-2-[2-[3-[2-(6-imidazol-1-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propan-2-ylamino]propylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 58690401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide (CID 58690339) is (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide is C[C@H](N)C(=O)N(CCCNCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O.
What is the InChIKey of (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide?
The InChIKey is SKYLOTSCVAJPLV-MHZLTWQESA-N. The full InChI is InChI=1S/C42H47N7O7/c1-27(43)38(50)47(17-18-49-40(52)31-8-3-6-29-35(46-21-25-56-26-22-46)12-10-33(37(29)31)42(49)54)15-4-13-44-14-16-48-39(51)30-7-2-5-28-34(45-19-23-55-24-20-45)11-9-32(36(28)30)41(48)53/h2-3,5-12,27,44H,4,13-26,43H2,1H3/t27-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide?
(2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide has a molecular weight of 761.88 g/mol, XLogP of 2.71, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-[3-[2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]propanamide is sourced from PubChem (CID 58690339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).