2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate

C44H54N4O9 — CID 91524369

IUPAC2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate
SMILESCC(CN)NCC(=O)c1ccccc1.COC(=O)CCc1ccc(C(=O)NCC(C)NCC(=O)c2ccccc2)cc1.COC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26N2O4.C11H16N2O.C11H12O4/c1-16(23-15-20(25)18-6-4-3-5-7-18)14-24-22(27)19-11-8-17(9-12-19)10-13-21(26)28-2;1-9(7-12)13-8-11(14)10-5-3-2-4-6-10;1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h3-9,11-12,16,23H,10,13-15H2,1-2H3,(H,24,27);2-6,9,13H,7-8,12H2,1H3;2-3,5-6H,4,7H2,1H3,(H,13,14)
InChIKeyWNMWCAZZADCJMP-UHFFFAOYSA-N
MW782.94 g/mol
LogP4.68
Rot. Bonds19

About 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate

2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate (PubChem CID 91524369) has the molecular formula C44H54N4O9 and a molecular weight of 782.94 g/mol. Its IUPAC name is 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate.

Molecular Properties

Compound Name2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate
PubChem CID91524369
Molecular FormulaC44H54N4O9
Molecular Weight782.94 g/mol
Exact Mass782.39
IUPAC Name2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate
SMILESCC(CN)NCC(=O)c1ccccc1.COC(=O)CCc1ccc(C(=O)NCC(C)NCC(=O)c2ccccc2)cc1.COC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H26N2O4.C11H16N2O.C11H12O4/c1-16(23-15-20(25)18-6-4-3-5-7-18)14-24-22(27)19-11-8-17(9-12-19)10-13-21(26)28-2;1-9(7-12)13-8-11(14)10-5-3-2-4-6-10;1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h3-9,11-12,16,23H,10,13-15H2,1-2H3,(H,24,27);2-6,9,13H,7-8,12H2,1H3;2-3,5-6H,4,7H2,1H3,(H,13,14)
InChIKeyWNMWCAZZADCJMP-UHFFFAOYSA-N
XLogP4.68
TPSA203.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate?
The IUPAC name of 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate (CID 91524369) is 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate.
What is the SMILES notation for 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate?
The canonical SMILES for 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate is CC(CN)NCC(=O)c1ccccc1.COC(=O)CCc1ccc(C(=O)NCC(C)NCC(=O)c2ccccc2)cc1.COC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate?
The InChIKey is WNMWCAZZADCJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.C11H16N2O.C11H12O4/c1-16(23-15-20(25)18-6-4-3-5-7-18)14-24-22(27)19-11-8-17(9-12-19)10-13-21(26)28-2;1-9(7-12)13-8-11(14)10-5-3-2-4-6-10;1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h3-9,11-12,16,23H,10,13-15H2,1-2H3,(H,24,27);2-6,9,13H,7-8,12H2,1H3;2-3,5-6H,4,7H2,1H3,(H,13,14).
What are the key properties of 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate?
2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate has a molecular weight of 782.94 g/mol, XLogP of 4.68, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropan-2-ylamino)-1-phenylethanone;4-(3-methoxy-3-oxopropyl)benzoic acid;methyl 3-[4-[2-(phenacylamino)propylcarbamoyl]phenyl]propanoate is sourced from PubChem (CID 91524369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).