N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide

C32H46N4O7 — CID 123777094

IUPACN-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide
SMILESCOc1ccc(CC(NC(=O)C(C)NCC(C=O)N2CCOCC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1
InChIInChI=1S/C32H46N4O7/c1-22(33-19-25(20-37)36-13-15-42-16-14-36)30(39)35-28(18-24-9-11-26(41-3)12-10-24)31(40)34-27(29(38)32(2)21-43-32)17-23-7-5-4-6-8-23/h7,9-12,20,22,25,27-28,33H,4-6,8,13-19,21H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyWBVWJSAGJUKDDH-UHFFFAOYSA-N
MW598.74 g/mol
LogP1.33
Rot. Bonds16

About N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide

N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide (PubChem CID 123777094) has the molecular formula C32H46N4O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide.

Molecular Properties

Compound NameN-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide
PubChem CID123777094
Molecular FormulaC32H46N4O7
Molecular Weight598.74 g/mol
Exact Mass598.34
IUPAC NameN-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide
SMILESCOc1ccc(CC(NC(=O)C(C)NCC(C=O)N2CCOCC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1
InChIInChI=1S/C32H46N4O7/c1-22(33-19-25(20-37)36-13-15-42-16-14-36)30(39)35-28(18-24-9-11-26(41-3)12-10-24)31(40)34-27(29(38)32(2)21-43-32)17-23-7-5-4-6-8-23/h7,9-12,20,22,25,27-28,33H,4-6,8,13-19,21H2,1-3H3,(H,34,40)(H,35,39)
InChIKeyWBVWJSAGJUKDDH-UHFFFAOYSA-N
XLogP1.33
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.74
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide?
The IUPAC name of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide (CID 123777094) is N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide.
What is the SMILES notation for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide?
The canonical SMILES for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide is COc1ccc(CC(NC(=O)C(C)NCC(C=O)N2CCOCC2)C(=O)NC(CC2=CCCCC2)C(=O)C2(C)CO2)cc1.
What is the InChIKey of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide?
The InChIKey is WBVWJSAGJUKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O7/c1-22(33-19-25(20-37)36-13-15-42-16-14-36)30(39)35-28(18-24-9-11-26(41-3)12-10-24)31(40)34-27(29(38)32(2)21-43-32)17-23-7-5-4-6-8-23/h7,9-12,20,22,25,27-28,33H,4-6,8,13-19,21H2,1-3H3,(H,34,40)(H,35,39).
What are the key properties of N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide?
N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide has a molecular weight of 598.74 g/mol, XLogP of 1.33, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexen-1-yl)-1-(2-methyloxiran-2-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[2-[(2-morpholin-4-yl-3-oxopropyl)amino]propanoylamino]propanamide is sourced from PubChem (CID 123777094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).